(3R,3aR,4R,5aS,7aR,9R,11aS,13aS,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysene-4,9-diol

Details

• Internal ID: 5aad14a2-6c0c-42ff-84ee-6e75da0b5f3e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3R,3aR,4R,5aS,7aR,9R,11aS,13aS,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysene-4,9-diol
• SMILES (Canonical): CC(C)C1CCC2C1(C(CC3(C2(CC=C4C3=CCC5C4(CCC(C5(C)C)O)C)C)C)O)C
• SMILES (Isomeric): CC(C)[C@H]1CC[C@@H]2[C@@]1([C@@H](C[C@]3([C@]2(CC=C4C3=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)C)O)C
• InChI: InChI=1S/C30H48O2/c1-18(2)19-9-12-23-28(6)16-13-20-21(29(28,7)17-25(32)30(19,23)8)10-11-22-26(3,4)24(31)14-15-27(20,22)5/h10,13,18-19,22-25,31-32H,9,11-12,14-17H2,1-8H3/t19-,22+,23+,24-,25-,27-,28+,29-,30-/m1/s1
• InChI Key: DRVBFTZBBRULEX-LHWCIIDMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₂
• Molecular Weight: 440.70 g/mol
• Exact Mass: 440.365430770 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 7.10

Synonyms

There are no found synonyms.

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	95.73%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.11%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.37%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.31%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.00%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	89.35%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.21%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.14%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.06%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.06%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.98%	82.69%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.60%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.49%	93.56%

Plants that contains it

• Lonicera gracilipes

Cross-Links

• PubChem: 10717962
• LOTUS: LTS0075661
• wikiData: Q104987669