[(4aR,6aS,6aR,6bR,8aR,12aS,14aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate

Details

• Internal ID: 8fa26ee2-1712-4af9-9427-0f93e574873a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(4aR,6aS,6aR,6bR,8aR,12aS,14aS,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate
• SMILES (Canonical): CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)OC(=O)C)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(CCC1=C)C)C)C)(C)C)OC(=O)C)C
• InChI: InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h21,23-27H,1,10-19H2,2-9H3/t21?,23-,24-,25-,26?,27-,29+,30-,31+,32+/m0/s1
• InChI Key: SFEUTIOWNUGQMZ-ARNLLNACSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₂
• Molecular Weight: 468.80 g/mol
• Exact Mass: 468.396730897 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 9.70

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
CHEMBL241	Q14432	Phosphodiesterase 3A	94.50%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.57%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.34%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.67%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	87.68%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.77%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.11%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.09%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.57%	97.25%
CHEMBL2581	P07339	Cathepsin D	81.61%	98.95%
CHEMBL5028	O14672	ADAM10	81.44%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.31%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.65%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.60%	95.89%

Plants that contains it

• Achillea fragrantissima
• Acmella radicans
• Acourtia nana
• Ageratina anisochroma
• Ageratina riparia
• Ageratina tristis
• Ageratum corymbosum
• Ancathia igniaria
• Antiphiona pinnatisecta
• Artemisia monosperma
• Asclepias glaucescens
• Athanasia pinnata
• Austrobrickellia patens
• Austroeupatorium inulaefolium
• Bejaranoa balansae
• Blumea obliqua
• Brickellia laciniata
• Calostephane divaricata
• Calotropis gigantea
• Carduus getulus
• Centaurea scoparia
• Cichorium spinosum
• Cratystylis conocephala
• Cronquistianthus bishopii
• Cynara cornigera
• Decachaeta thieleana
• Dicoma anomala
• Dittrichia viscosa subsp. viscosa
• Echinops echinatus
• Encelia canescens
• Eupatorium altissimum
• Florestina tripteris
• Hymenopappus scabiosaeus
• Inula salsoloides
• Iphiona grantioides
• Ixeris chinensis
• Ixeris japonica
• Launaea aspleniifolia
• Leucheria lithospermifolia
• Liatris microcephala
• Liatris ohlingerae
• Mikania micrantha
• Montanoa gigas
• Montanoa leucantha
• Montanoa speciosa
• Montanoa tomentosa
• Neurolaena lobata
• Olearia brachyphylla
• Onopordum ambiguum
• Onoseris gnaphalioides
• Ophryosporus floribundus
• Picris cyanocarpa
• Picris hieracioides
• Pulicaria angustifolia
• Reichardia tingitana
• Saussurea candicans
• Saussurea japonica
• Scolymus hispanicus
• Scorzonera cretica
• Sonchus asper
• Stevia andina
• Tabernaemontana laeta
• Tabernaemontana markgrafiana
• Tamaulipa azurea
• Taraxacum japonicum
• Tarlmounia elliptica
• Trichogonia campestris
• Tridax procumbens
• Ursinia dentata
• Verbesina virginica
• Vernonia galamensis subsp. galamensis

Cross-Links

• PubChem: 137704689
• LOTUS: LTS0117429
• wikiData: Q104394158