Diincarvilone C

Details

• Internal ID: e5e02e22-0d7f-4e84-b23e-c0ad10708676
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: (1R,4R,5S,10aR)-1-[(8S,8aR)-8,8a-dimethyl-4-oxo-1,6,7,8-tetrahydronaphthalen-2-yl]-1,4-bis(hydroxymethyl)-5,10a-dimethyl-3,4,5,6,7,10-hexahydro-2H-anthracen-9-one
• SMILES (Canonical): CC1CCC=C2C1(CC(=CC2=O)C3(CCC(C4=C3C(=O)C5=CCCC(C5(C4)C)C)CO)CO)C
• SMILES (Isomeric): C[C@H]1CCC=C2[C@@]1(CC(=CC2=O)[C@@]3(CC[C@H](C4=C3C(=O)C5=CCC[C@@H]([C@]5(C4)C)C)CO)CO)C
• InChI: InChI=1S/C30H40O4/c1-18-7-5-9-23-25(33)13-21(14-28(18,23)3)30(17-32)12-11-20(16-31)22-15-29(4)19(2)8-6-10-24(29)27(34)26(22)30/h9-10,13,18-20,31-32H,5-8,11-12,14-17H2,1-4H3/t18-,19-,20-,28+,29+,30+/m0/s1
• InChI Key: NEXXXJDVSHXFRB-GFHXGSRDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₀O₄
• Molecular Weight: 464.60 g/mol
• Exact Mass: 464.29265975 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 4.30

Synonyms

• CHEMBL2062968

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
CHEMBL4072	P07858	Cathepsin B	97.91%	93.67%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.75%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.88%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.77%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.49%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.70%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.02%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	88.54%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.56%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.34%	89.00%
CHEMBL1871	P10275	Androgen Receptor	84.48%	96.43%
CHEMBL221	P23219	Cyclooxygenase-1	82.76%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	81.98%	97.79%

Plants that contains it

• Incarvillea diffusa

Cross-Links

• PubChem: 70696899
• LOTUS: LTS0154542
• wikiData: Q105178272