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

Details

• Internal ID: 278d56e7-c259-481f-ae3d-afa79baf79fe
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aR,6aR,6aR,6bR,8aS,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol
• SMILES (Canonical): CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC=C1C)C)C)C)(C)C)O)C
• SMILES (Isomeric): CC1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CCC(C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC=C1C)C)C)C)(C)C)O)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/h11,20-25,31H,9-10,12-18H2,1-8H3/t20?,21-,22+,23-,24?,25-,27-,28+,29-,30-/m1/s1
• InChI Key: NGFFRJBGMSPDMS-OLCSGAMTSA-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: 8.90

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
CHEMBL241	Q14432	Phosphodiesterase 3A	91.83%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.99%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.73%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.28%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.06%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.97%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	85.70%	90.17%
CHEMBL1871	P10275	Androgen Receptor	84.10%	96.43%
CHEMBL2581	P07339	Cathepsin D	84.00%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.90%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.86%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	81.86%	94.75%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.08%	86.00%
CHEMBL2996	Q05655	Protein kinase C delta	80.13%	97.79%

Plants that contains it

• Arctium lappa
• Asclepias glaucescens
• Asclepias speciosa
• Aster tataricus
• Calendula officinalis
• Camellia japonica
• Camellia sasanqua
• Chrysolaena cognata
• Dittrichia viscosa subsp. viscosa
• Eremanthus veadeiroensis
• Euphorbia cyparissias
• Ficus microcarpa
• Glycine max
• Helianthus annuus
• Ixeris chinensis
• Kalanchoe pinnata
• Lactuca saligna
• Liatris ohlingerae
• Lychnophora markgravii
• Mikania haenkeana
• Mutisia acuminata
• Olea capensis subsp. macrocarpa
• Picradeniopsis pringlei
• Picris hieracioides
• Pulicaria paludosa
• Rudbeckia hirta var. pulcherrima
• Saussurea petrovii
• Sonchus asper
• Stevia alpina
• Tanacetum vulgare
• Taraxacum wallichii
• Vernonanthura montevidensis
• Vicoa indica

Cross-Links

• PubChem: 138113838
• LOTUS: LTS0269929
• wikiData: Q104252990