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

Details

• Internal ID: b766f2d4-a54c-47ae-9276-f6cfe3487912
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3S,4aS,6aR,6aR,6bR,8aR,11R,12S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14a-tetradecahydro-1H-picen-3-ol
• SMILES (Canonical): CC1CCC2(CCC3(C(C2C1C)C=CC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C
• SMILES (Isomeric): C[C@@H]1CC[C@@]2(CC[C@@]3([C@@H]([C@H]2[C@H]1C)C=C[C@H]4[C@]3(CC[C@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C
• InChI: InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9-10,19-25,31H,11-18H2,1-8H3/t19-,20+,21-,22-,23-,24+,25-,27-,28+,29-,30-/m1/s1
• InChI Key: SGYDZCYMKXFTKG-NISMZSMJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O
• Molecular Weight: 426.70 g/mol
• Exact Mass: 426.386166214 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 9.30

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
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.46%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.68%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.13%	90.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.14%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.56%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.80%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.89%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.47%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.13%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.15%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.63%	95.58%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.34%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	80.21%	94.75%

Plants that contains it

• Achillea alexandri-regis
• Ajania fruticulosa
• Artemisia vulgaris
• Croton gratissimus var. gratissimus
• Croton hieronymi
• Diospyros kaki
• Duhaldea cappa
• Enkianthus cernuus
• Flemingia macrophylla
• Gentiana scabra
• Gonocaryum calleryanum
• Lavandula canariensis
• Leucothoe grayana
• Salvia amplexicaulis
• Senecio chionophilus
• Senecio vira-vira
• Sideritis cretica subsp. spicata
• Sonchus arvensis
• Strychnos potatorum
• Vepris unifoliolata
• Zanthoxylum armatum

Cross-Links

• PubChem: 163023159
• LOTUS: LTS0017325
• wikiData: Q105252703