(4aS,6aS,6aS,6bR,8aS,10R,12aS,14aR,14bS)-10-hydroxy-4a,6a,6b,8a,11,11,14a-heptamethyl-4-methylidene-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-one

Details

• Internal ID: 15418fb9-6644-40a1-acbb-426dbe287a9b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: (4aS,6aS,6aS,6bR,8aS,10R,12aS,14aR,14bS)-10-hydroxy-4a,6a,6b,8a,11,11,14a-heptamethyl-4-methylidene-1,2,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-one
• SMILES (Canonical): CC1(CC2C(CCC3(C2(CCC4(C3CCC5(C4CCC(=O)C5=C)C)C)C)C)(CC1O)C)C
• SMILES (Isomeric): C[C@@]12CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@]4(CC[C@]3([C@H]1CC([C@@H](C2)O)(C)C)C)C)CCC(=O)C5=C)C)C
• InChI: InChI=1S/C30H48O2/c1-19-20(31)9-10-21-27(19,5)12-11-22-28(21,6)14-16-30(8)23-17-25(2,3)24(32)18-26(23,4)13-15-29(22,30)7/h21-24,32H,1,9-18H2,2-8H3/t21-,22+,23+,24-,26+,27-,28+,29-,30+/m1/s1
• InChI Key: YDQHZYOGXPYNKG-JYBFEMDZSA-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): 37.30 Ų
• XlogP: 8.30

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
CHEMBL221	P23219	Cyclooxygenase-1	95.21%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.85%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.75%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.58%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.79%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.81%	96.09%
CHEMBL1871	P10275	Androgen Receptor	86.51%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.15%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.95%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.39%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.93%	92.94%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.75%	93.03%
CHEMBL1937	Q92769	Histone deacetylase 2	83.15%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.87%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	82.61%	95.38%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.89%	93.04%

Plants that contains it

• Phyllanthus reticulatus

Cross-Links

• PubChem: 162999980
• LOTUS: LTS0048611
• wikiData: Q105346893