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(1S,3R,8R,11S,12S,14S,15R,16R)-15-(4,5-dihydroxy-5,6-dimethylheptan-2-yl)-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

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 c703ebd9-0723-4439-9131-051129702b32
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (1S,3R,8R,11S,12S,14S,15R,16R)-15-(4,5-dihydroxy-5,6-dimethylheptan-2-yl)-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
SMILES (Canonical) CC(C)C(C)(C(CC(C)C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C)O)O)O
SMILES (Isomeric) CC(C)C(C)(C(CC(C)[C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C)O)O)O
InChI InChI=1S/C31H52O4/c1-18(2)29(8,35)24(34)15-19(3)25-20(32)16-28(7)22-10-9-21-26(4,5)23(33)11-12-30(21)17-31(22,30)14-13-27(25,28)6/h18-22,24-25,32,34-35H,9-17H2,1-8H3/t19?,20-,21-,22-,24?,25-,27+,28-,29?,30+,31-/m0/s1
InChI Key UQLZMKVTQRWWBV-YCRULZMASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H52O4
Molecular Weight 488.70 g/mol
Exact Mass 488.38656014 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 6.20
Atomic LogP (AlogP) 5.76
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3R,8R,11S,12S,14S,15R,16R)-15-(4,5-dihydroxy-5,6-dimethylheptan-2-yl)-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9840 98.40%
Caco-2 - 0.6219 62.19%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7612 76.12%
OATP2B1 inhibitior - 0.5761 57.61%
OATP1B1 inhibitior + 0.8518 85.18%
OATP1B3 inhibitior + 0.9583 95.83%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.6425 64.25%
P-glycoprotein inhibitior - 0.6206 62.06%
P-glycoprotein substrate - 0.5308 53.08%
CYP3A4 substrate + 0.6460 64.60%
CYP2C9 substrate - 0.8324 83.24%
CYP2D6 substrate - 0.7891 78.91%
CYP3A4 inhibition - 0.7412 74.12%
CYP2C9 inhibition - 0.7455 74.55%
CYP2C19 inhibition - 0.8036 80.36%
CYP2D6 inhibition - 0.9615 96.15%
CYP1A2 inhibition - 0.7623 76.23%
CYP2C8 inhibition - 0.6783 67.83%
CYP inhibitory promiscuity - 0.9461 94.61%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7405 74.05%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9398 93.98%
Skin irritation + 0.5572 55.72%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis - 0.6754 67.54%
Human Ether-a-go-go-Related Gene inhibition - 0.6341 63.41%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7572 75.72%
skin sensitisation - 0.7350 73.50%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8180 81.80%
Acute Oral Toxicity (c) III 0.6010 60.10%
Estrogen receptor binding + 0.7242 72.42%
Androgen receptor binding + 0.7435 74.35%
Thyroid receptor binding + 0.6565 65.65%
Glucocorticoid receptor binding + 0.7478 74.78%
Aromatase binding + 0.7465 74.65%
PPAR gamma + 0.5595 55.95%
Honey bee toxicity - 0.8008 80.08%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9797 97.97%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.14% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.96% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.32% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.17% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.46% 89.34%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.61% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.11% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.67% 97.09%
CHEMBL284 P27487 Dipeptidyl peptidase IV 90.56% 95.69%
CHEMBL1902 P62942 FK506-binding protein 1A 88.17% 97.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.79% 100.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.08% 90.93%
CHEMBL1937 Q92769 Histone deacetylase 2 86.59% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.88% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.65% 90.08%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.24% 93.40%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.15% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.92% 92.88%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.25% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.53% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.57% 95.71%

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.
Parthenium argentatum

Cross-Links

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PubChem 101306915
LOTUS LTS0193662
wikiData Q104396327