(4aS,6aS,6aS,6bR,8aS,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: 7bb7d647-348c-46a1-9f82-8d3c466c1cb7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aS,6aS,6aS,6bR,8aS,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@H]1CC[C@@]3([C@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O
• InChI: InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23+,27+,28-,29-,30+/m1/s1
• InChI Key: MIJYXULNPSFWEK-LXLHWSNGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₃
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.36034539 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 7.50

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL5983	O60218	Aldo-keto reductase family 1 member B10	72 nM	Ki	via Super-PRED
CHEMBL4081	P13726	Coagulation factor III	4.975 nM	IC50	via Super-PRED
CHEMBL4804	P30305	Dual specificity phosphatase Cdc25B	980 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	93.38%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.20%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.13%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.78%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.68%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.96%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.80%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.76%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.43%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.92%	93.00%

Plants that contains it

• Acridocarpus vivy
• Baccharis salicina
• Baccharis sarothroides
• Bersama swinnyi
• Broussonetia kazinoki
• Cephalaria transsylvanica
• Ceriops tagal
• Couepia polyandra
• Coussarea paniculata
• Diospyros kaki
• Diospyros srilankana
• Dracocephalum kotschyi
• Drypetes inaequalis
• Duhaldea cappa
• Ekebergia capensis
• Enkianthus cernuus
• Erythrina senegalensis
• Erythrina variegata
• Eucalyptus camaldulensis subsp. obtusa
• Eucalyptus occidentalis
• Euphorbia paralias
• Eysenhardtia platycarpa
• Foeniculum vulgare
• Garcinia vilersiana
• Gonocaryum calleryanum
• Gonzalezia decurrens
• Helichrysum forskahlii
• Helicteres angustifolia
• Lavandula canariensis
• Leucothoe grayana
• Ludwigia octovalvis
• Mukdenia rossii
• Mulguraea tridens
• Neoboutonia mannii
• Nerium oleander
• Newbouldia laevis
• Nothofagus pumilio
• Nuxia sphaerocephala
• Ocimum basilicum
• Ocimum spicatum
• Olea europaea
• Ophiopogon japonicus
• Orthosiphon aristatus var. aristatus
• Perilla frutescens var. frutescens
• Plumeria obtusa
• Psorothamnus arborescens
• Punica granatum
• Rubia cordifolia
• Rydingia limbata
• Salvia breviflora
• Salvia dianthera
• Salvia syriaca
• Satureja montana
• Scaphopetalum thonneri
• Senecio burtonii
• Sideritis discolor
• Stauntonia hexaphylla
• Strychnos potatorum
• Swertia macrosperma
• Symphonia globulifera
• Symplocos racemosa
• Syzygium aromaticum
• Syzygium formosanum
• Terminalia superba
• Ternstroemia gymnanthera
• Tetracentron sinense
• Tripterospermum taiwanense
• Ulmus pumila
• Vepris glaberrima
• Vepris suaveolens
• Viscum articulatum
• Viscum coloratum
• Xanthoceras sorbifolium

Cross-Links

• PubChem: 51892422
• LOTUS: LTS0087204
• wikiData: Q105165024