(3R,8R,9R,10S,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Details

• Internal ID: e2d6f4a4-b02c-448d-bc3a-70aebed79c04
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: (3R,8R,9R,10S,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES (Canonical): CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
• SMILES (Isomeric): CC[C@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@]3(CC[C@H](C4)O)C)C)C(C)C
• InChI: InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23-,24-,25+,26-,27-,28-,29-/m1/s1
• InChI Key: KZJWDPNRJALLNS-MTSLVBBRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₅₀O
• Molecular Weight: 414.70 g/mol
• Exact Mass: 414.386166214 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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1075138	Q9NUW8	Tyrosyl-DNA phosphodiesterase 1	1.8 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.23%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.37%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	94.33%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.89%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.70%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	91.59%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.65%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.47%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.44%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.42%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.56%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.72%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.36%	95.89%
CHEMBL1871	P10275	Androgen Receptor	83.21%	96.43%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.76%	100.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.92%	89.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.06%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.60%	90.24%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.25%	89.05%

Plants that contains it

• Abietinella abietina
• Abrus precatorius
• Ageratum houstonianum
• Alnus japonica
• Apuleia leiocarpa
• Arbutus menziesii
• Asclepias latifolia
• Azadirachta indica
• Betula lenta
• Cajanus trinervius
• Cassia javanica
• Ceanothus velutinus
• Citrus trifoliata
• Clausena indica
• Crotalaria spectabilis
• Dalbergia stipulacea
• Daucus carota
• Decatropis bicolor
• Dichrostachys cinerea
• Diospyros malabarica
• Diospyros mollis
• Discaria chacaye
• Euphorbia esula
• Euphorbia peplus
• Geijera parviflora
• Hibiscus sabdariffa
• Juniperus rigida var. conferta
• Kleinia grandiflora
• Lindera obtusiloba
• Lycoris sanguinea
• Maclura pomifera
• Maesa indica
• Mallotus repandus
• Morus alba
• Naringi crenulata
• Phyllanthus muellerianus
• Phyllarthron comorense
• Physalis angulata
• Pitavia punctata
• Rubus plicatus
• Sambucus nigra
• Sphaerophysa salsula
• Strychnos dolichothyrsa
• Swertia ciliata
• Symphytum orientale
• Symphytum tuberosum
• Tetradenia riparia
• Tripterygium wilfordii
• Uncaria elliptica
• Yucca glauca
• Zanthoxylum ovalifolium
• Zataria multiflora

Cross-Links

• PubChem: 162965363
• LOTUS: LTS0234781
• wikiData: Q103786546