Diincarvilone B

Details

• Internal ID: 5dfe9f89-fc36-4aed-90c7-fe222fa5ee86
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: (4S,4aR,5R,8R)-8-[(8S,8aR)-8,8a-dimethyl-4-oxo-1,6,7,8-tetrahydronaphthalen-2-yl]-5-hydroxy-5,8-bis(hydroxymethyl)-4,4a-dimethyl-2,3,4,6,7,10-hexahydroanthracen-9-one
• SMILES (Canonical): CC1CCC=C2C1(CC(=CC2=O)C3(CCC(C4=C3C(=O)C5=CCCC(C5(C4)C)C)(CO)O)CO)C
• SMILES (Isomeric): C[C@H]1CCC=C2[C@@]1(CC(=CC2=O)[C@@]3(CC[C@@](C4=C3C(=O)C5=CCC[C@@H]([C@]5(C4)C)C)(CO)O)CO)C
• InChI: InChI=1S/C30H40O5/c1-18-7-5-9-21-24(33)13-20(14-27(18,21)3)29(16-31)11-12-30(35,17-32)23-15-28(4)19(2)8-6-10-22(28)26(34)25(23)29/h9-10,13,18-19,31-32,35H,5-8,11-12,14-17H2,1-4H3/t18-,19-,27+,28+,29+,30-/m0/s1
• InChI Key: ZXTFCVATBJFEBU-GXRHTAMHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₀O₅
• Molecular Weight: 480.60 g/mol
• Exact Mass: 480.28757437 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 3.20

Synonyms

• CHEMBL2062967

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.30%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.21%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.98%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.21%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.51%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.54%	95.56%
CHEMBL1871	P10275	Androgen Receptor	88.73%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.52%	97.09%
CHEMBL4072	P07858	Cathepsin B	86.97%	93.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.46%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.75%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	85.24%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.18%	82.69%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.08%	93.04%
CHEMBL221	P23219	Cyclooxygenase-1	83.02%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	82.46%	94.75%

Plants that contains it

• Incarvillea diffusa

Cross-Links

• PubChem: 60155233
• LOTUS: LTS0138354
• wikiData: Q104978349