Molecular Details

DICL_CP_0326177 - 1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0326177

PubChem CID

164676

Molecular Formula

C₁₉H₁₈O₃

Molecular Weight

294.35 g/mol

Synonyms/Alias

[Tanshi IIA; 568-72-9; Tanshi II; Dan Shen Ketone; Tanshi B; Tanshinon II; 1;6;6-Trimethyl-6;7;8;9-tetrahydrophenanthro[1;2-b]furan-10;11-dione; UNII-4GPC9FQG6L; 4GPC9FQG6L; C19H18O3; 1;6;6-trimethyl-...[Tanshi IIA; 568-72-9; Tanshi II; Dan Shen Ketone; Tanshi B; Tanshinon II; 1;6;6-Trimethyl-6;7;8;9-tetrahydrophenanthro[1;2-b]furan-10;11-dione; UNII-4GPC9FQG6L; 4GPC9FQG6L; C19H18O3; 1;6;6-trimethyl-8;9-dihydro-7H-naphtho[1;2-g][1]benzofuran-10;11-dione; Phenanthro[1;2-b]furan-10;11-dione; 6;7;8;9-tetrahydro-1;6;6-trimethyl-; NSC 686518; SALVIOL IIA; HSDB 8104; NSC-686519; MLS001048863; DTXSID60205352; Phenanthro(1;2-b)furan-10;11-dione; 6;7;8;9-tetrahydro-1;6;6-trimethyl-; MFCD00238692; NSC686519; NSC-686518; SMR000387068; 1;6;6-trimethyl-8;9-dihydro-7H-naphtho[1;2-g]benzofuran-10;11-dione; TANSHI IIA (USP-RS); TANSHI IIA [USP-RS]; tanshi II A; 1;6;6-TRIMETHYL-6;7;8;9-TETRAHYDROPHENANTHRO(1;2-B)FURAN-10;11-DIONE; 6;7;8;9-TETRAHYDRO-1;6;6-TRIMETHYLPHENANTHRO(1;2-B)FURAN-10;11-DIONE; SR-01000758926; tanshi-IIA; Tanshi 2-A; TASHI IIA; Tanshi Iia ;(S); BSPBio_001597; BSPBio_002426; KBioGR_000317; KBioSS_000317; MLS006011834; SPECTRUM1505824; CHEMBL187266; cid_164676; SCHEMBL2026738; Tanshi IIA (Tanshi B); TANSHI IIA [WHO-DD]; BDBM83922; KBio2_000317; KBio2_002885; KBio2_005453; KBio3_000633; KBio3_000634; DTXCID60127843; CHEBI:108595; Bio2_000317; Bio2_000797; HMS1361P19; HMS1791P19; HMS1989P19; HMS2089H08; HMS2270D15; HMS3402P19; HMS3656C11; NP474; BCP28199; HY-N0135; Tanshi IIA; analytical standard; BBL028449; s2365; STK801917; Tanshi IIA; >=97% (HPLC); AKOS004120032; AC-1440; CCG-207955; CCG-208275; IDI1_034067; NCGC00095709-01; NCGC00095709-02; NCGC00095709-03; NCGC00095709-04; NCGC00095709-05; NCGC00095709-06; NCGC00095709-08; 1ST40088; AS-16136; NCI60_031209; NS00018027; SW220025-1; T2987; A831217; Q-100654; SR-01000758926-2; SR-01000758926-4; SR-01000758926-5; BRD-K00141480-001-03-0; Q27187517; TANSHI IIA (CONSTITUENT OF CHINESE SALVIA); Phenanthro[1;11-dione; 6;7;8;9-tetrahydro-1;6;6-trimethyl-; TANSHI IIA (CONSTITUENT OF CHINESE SALVIA) [DSC]; Tanshi IIA; European Pharmacopoeia (EP) Reference Standard; Tanshi IIA; United States Pharmacopeia (USP) Reference Standard; 1;6;6-Trimethyl-6;7;8;9-tetrahydrophenanthro[1;2-b]furan-10;11-dione #; 1;6;6-trimethyl-8;9-dihydro-7H-naphtho[1;2-g]benzofuran-10;11-qui; 1;6;6-trimethyl-8;9-dihydro-7H-naphtho[8;7-g]benzofuran-10;11-dione]

InChI Key

HYXITZLLTYIPOF-UHFFFAOYSA-N

InChI

InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,...

IUPAC Name

1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione

CAS Number

568-72-9

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

40 43 0 0 0 0 0 0 0 0999 V2000
6.1160 0.3787 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8262 -0.3740 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6667 -1.749...

Download SDF File (3436 bytes)

Experimental Data

Activity Data

Target Ion Channel

Aquaporin-8 and Aquaporin-9

Uniprot Accession Number

O94778/O43315

Function

Activator

Species

Homo sapiens (Human)

IC₅₀

IC₅₀: 5000 nM

EC₅₀

N/A (Not available)

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

Not mention

Holding Potential

Not mention mV

Temperature

Room Temperature

Test Method

Patch-clamping

Test Species

WISH cell

Binding Information

Binding Site

Transmembrane domain

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1016/j.cca.2016.11.011

URL

N/A (Not available)

PMID

27840100

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

4.2479

Complexity

83.506

TPSA (Å²)

47.28

H-Bond Donors

H-Bond Acceptors

Ring Count

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