(3S,4S,5R,8S,9R,10S,13R,14R,17R)-4-(3-hydroxypropyl)-5,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-1,2,4,6,7,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

Details

• Internal ID: a29dd365-6096-43c1-9048-96c800ee5817
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: (3S,4S,5R,8S,9R,10S,13R,14R,17R)-4-(3-hydroxypropyl)-5,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-1,2,4,6,7,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES (Canonical): CC(C)C1CCC2C1(CCC3(C2(CCC4(C3CCC(C4CCCO)(C(=C)C)O)C)C)C)C
• SMILES (Isomeric): CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC[C@]([C@H]4CCCO)(C(=C)C)O)C)C)C)C
• InChI: InChI=1S/C30H52O2/c1-20(2)22-11-12-23-26(22,5)15-17-29(8)24-13-14-30(32,21(3)4)25(10-9-19-31)27(24,6)16-18-28(23,29)7/h20,22-25,31-32H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,26-,27-,28+,29-,30-/m1/s1
• InChI Key: MMVRRFYBKHIWCR-VJEQMZRBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O₂
• Molecular Weight: 444.70 g/mol
• Exact Mass: 444.396730897 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.70

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	98.53%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.62%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.50%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.87%	82.69%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.82%	96.38%
CHEMBL2581	P07339	Cathepsin D	92.19%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.76%	94.45%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	91.72%	92.88%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.37%	96.61%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.91%	92.86%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.58%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.30%	95.89%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.04%	97.29%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.96%	100.00%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	85.74%	95.36%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	85.63%	87.16%
CHEMBL1951	P21397	Monoamine oxidase A	85.43%	91.49%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.12%	89.05%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.60%	91.03%
CHEMBL237	P41145	Kappa opioid receptor	83.54%	98.10%
CHEMBL2996	Q05655	Protein kinase C delta	83.30%	97.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.28%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.22%	98.75%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.18%	100.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.84%	95.83%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.56%	95.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.20%	91.24%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.12%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.65%	97.09%
CHEMBL259	P32245	Melanocortin receptor 4	81.64%	95.38%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.58%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.07%	96.47%

Plants that contains it

• Euphorbia maculata

Cross-Links

• PubChem: 21582923
• LOTUS: LTS0163516
• wikiData: Q105168128