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

Details

• Internal ID: 3ef8e531-1ac7-4f63-a27e-717917938c6d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)CO
• SMILES (Isomeric): C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)CO
• InChI: InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24-,25+,27+,28-,29-,30-/m1/s1
• InChI Key: XUARCIYIVXVTAE-HGBZRQGGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₂
• Molecular Weight: 442.70 g/mol
• Exact Mass: 442.381080833 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 7.40

Synonyms

• NSC-159627
• SCHEMBL19858821
• NSC159627
• E80760

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	93.67%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.96%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.83%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.97%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	85.81%	90.17%
CHEMBL2581	P07339	Cathepsin D	84.66%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.78%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.25%	93.99%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.46%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.32%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.05%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	80.95%	94.75%

Plants that contains it

• Alibertia edulis
• Arctostaphylos patula
• Baccharis coridifolia
• Calluna vulgaris
• Crataegus pinnatifida
• Diospyros ismailii
• Diospyros kaki
• Diospyros melanoxylon
• Diospyros montana
• Empetrum nigrum
• Englerophytum magalismontanum
• Eriobotrya japonica
• Eucalyptus globulus
• Eucalyptus saligna
• Euphorbia micractina
• Euphorbia retusa
• Hippophae rhamnoides
• Lecanthus peduncularis
• Leptospermum scoparium
• Maclura pomifera
• Microtropis fokienensis
• Moquilea pyrifolia
• Nerium oleander
• Nierembergia linariifolia
• Olea europaea
• Origanum dictamnus
• Origanum pampaninii
• Prunus serotina
• Psidium guajava
• Rhododendron ferrugineum
• Rhododendron moulmainense
• Rubus idaeus
• Salvia tomentosa
• Shorea robusta
• Syzygium formosanum
• Vochysia ferruginea
• Woodwardia radicans

Cross-Links

• PubChem: 293273
• LOTUS: LTS0136738
• wikiData: Q104201353