Durvilldiol

Details

• Internal ID: d82ad612-c2db-4710-9fd6-9607eaaab7c4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3S,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-3,9-diol
• SMILES (Canonical): CC1(CCC2(C(C1O)CCC3(C2CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C)C
• SMILES (Isomeric): C[C@@]12CCC([C@@H]([C@H]1CC[C@]3([C@H]2CC[C@@H]4[C@@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)O)(C)C
• InChI: InChI=1S/C30H52O2/c1-25(2)17-18-27(5)19(24(25)32)11-15-29(7)21(27)9-10-22-28(6)14-13-23(31)26(3,4)20(28)12-16-30(22,29)8/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22+,23+,24-,27-,28+,29+,30+/m1/s1
• InChI Key: BVNJYOLIMMUPIL-XXKHUBMYSA-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: 8.60

Synonyms

• 21688-72-2

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.45%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.44%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.35%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.45%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.16%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.68%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.91%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.33%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.33%	92.94%
CHEMBL1871	P10275	Androgen Receptor	80.91%	96.43%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.62%	91.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.09%	100.00%

Plants that contains it

• Akebia quinata
• Daucus carota

Cross-Links

• PubChem: 21574567
• NPASS: NPC134163