(3R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-3-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,3,4,5,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-6-one

Details

• Internal ID: 63fbb6f0-2f83-4cb6-af3d-eff285d468bb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-3-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,3,4,5,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-6-one
• SMILES (Canonical): CC1C(CCC2C1(CC(=O)C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C)O
• SMILES (Isomeric): C[C@H]1[C@@H](CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)O
• InChI: InChI=1S/C30H50O2/c1-19-20(31)9-10-22-27(5)14-16-29(7)23-18-25(2,3)11-12-26(23,4)13-15-30(29,8)24(27)21(32)17-28(19,22)6/h19-20,22-24,31H,9-18H2,1-8H3/t19-,20+,22-,23+,24-,26+,27-,28+,29-,30+/m0/s1
• InChI Key: ZWTVCIIJDNEQDU-OFUVBXQMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₂
• Molecular Weight: 442.70 g/mol
• Exact Mass: 442.381080833 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 8.50

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	97.00%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.52%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.68%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.11%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.42%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.85%	92.94%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	87.05%	94.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.91%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.84%	96.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.51%	82.69%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.04%	96.77%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.82%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.51%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.13%	94.75%
CHEMBL1902	P62942	FK506-binding protein 1A	81.77%	97.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.68%	95.89%

Plants that contains it

• Putranjiva roxburghii

Cross-Links

• PubChem: 101289699
• LOTUS: LTS0083120
• wikiData: Q105385226