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[(1S,3S,4R,5R,6R,8S,11S,12S,15R,16R)-4,5-dihydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-methylbutanoate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 61136aa3-4533-47e6-849c-9ab8cba9f8f3
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [(1S,3S,4R,5R,6R,8S,11S,12S,15R,16R)-4,5-dihydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H58O4/c1-21(2)11-10-12-23(5)24-15-16-33(9)26-14-13-25-31(6,7)30(39-27(36)19-22(3)4)28(37)29(38)35(25)20-34(26,35)18-17-32(24,33)8/h11,22-26,28-30,37-38H,10,12-20H2,1-9H3/t23-,24-,25+,26+,28-,29+,30+,32-,33+,34+,35-/m1/s1
InChI Key YWDGWURPVXINEI-DYQOHTMLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H58O4
Molecular Weight 542.80 g/mol
Exact Mass 542.43351033 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 9.50
Atomic LogP (AlogP) 7.71
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,3S,4R,5R,6R,8S,11S,12S,15R,16R)-4,5-dihydroxy-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9807 98.07%
Caco-2 - 0.7367 73.67%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7995 79.95%
OATP2B1 inhibitior - 0.5669 56.69%
OATP1B1 inhibitior + 0.8276 82.76%
OATP1B3 inhibitior - 0.2791 27.91%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8329 83.29%
P-glycoprotein inhibitior + 0.6446 64.46%
P-glycoprotein substrate - 0.5310 53.10%
CYP3A4 substrate + 0.6816 68.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8434 84.34%
CYP3A4 inhibition - 0.8484 84.84%
CYP2C9 inhibition + 0.5165 51.65%
CYP2C19 inhibition - 0.6285 62.85%
CYP2D6 inhibition - 0.9460 94.60%
CYP1A2 inhibition - 0.6299 62.99%
CYP2C8 inhibition - 0.6279 62.79%
CYP inhibitory promiscuity - 0.8531 85.31%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6515 65.15%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9222 92.22%
Skin irritation + 0.5187 51.87%
Skin corrosion - 0.9479 94.79%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4427 44.27%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6924 69.24%
skin sensitisation - 0.7501 75.01%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7209 72.09%
Acute Oral Toxicity (c) IV 0.3110 31.10%
Estrogen receptor binding + 0.6725 67.25%
Androgen receptor binding + 0.7644 76.44%
Thyroid receptor binding - 0.5138 51.38%
Glucocorticoid receptor binding + 0.7005 70.05%
Aromatase binding + 0.7546 75.46%
PPAR gamma + 0.6196 61.96%
Honey bee toxicity - 0.6873 68.73%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5855 58.55%
Fish aquatic toxicity + 0.9974 99.74%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.34% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.57% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.51% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.33% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.56% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.74% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 87.72% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.59% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.44% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.18% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.76% 91.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.16% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.09% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.04% 95.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.44% 91.07%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.07% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.68% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.48% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.48% 96.47%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.35% 82.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.30% 92.62%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.27% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.93% 95.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.68% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.63% 95.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.44% 89.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.27% 94.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.07% 82.69%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Angelica genuflexa

Cross-Links

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PubChem 24770662
NPASS NPC289670
ChEMBL CHEMBL255650