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(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-6-(hydroxymethyl)hept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

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 d7a485b0-3414-4779-ac81-090f674ce9b1
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-6-(hydroxymethyl)hept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILES (Canonical) CC(CCCC(=C)CO)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
SMILES (Isomeric) C[C@H](CCCC(=C)CO)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C
InChI InChI=1S/C30H50O2/c1-20(18-31)8-7-9-21(2)22-12-14-28(6)24-11-10-23-26(3,4)25(32)13-15-29(23)19-30(24,29)17-16-27(22,28)5/h21-25,31-32H,1,7-19H2,2-6H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1
InChI Key AXYMDYKOGLVJIX-YBXTVTTCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O2
Molecular Weight 442.70 g/mol
Exact Mass 442.381080833 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 8.80
Atomic LogP (AlogP) 7.14
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-6-(hydroxymethyl)hept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9949 99.49%
Caco-2 - 0.5580 55.80%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Lysosomes 0.5269 52.69%
OATP2B1 inhibitior - 0.5707 57.07%
OATP1B1 inhibitior + 0.8943 89.43%
OATP1B3 inhibitior + 0.9540 95.40%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6385 63.85%
BSEP inhibitior - 0.5348 53.48%
P-glycoprotein inhibitior - 0.7023 70.23%
P-glycoprotein substrate - 0.6107 61.07%
CYP3A4 substrate + 0.6556 65.56%
CYP2C9 substrate - 0.6197 61.97%
CYP2D6 substrate - 0.7194 71.94%
CYP3A4 inhibition - 0.8453 84.53%
CYP2C9 inhibition - 0.7868 78.68%
CYP2C19 inhibition - 0.8620 86.20%
CYP2D6 inhibition - 0.9204 92.04%
CYP1A2 inhibition - 0.8422 84.22%
CYP2C8 inhibition - 0.6877 68.77%
CYP inhibitory promiscuity - 0.6372 63.72%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6638 66.38%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9212 92.12%
Skin irritation - 0.6323 63.23%
Skin corrosion - 0.9523 95.23%
Ames mutagenesis - 0.7607 76.07%
Human Ether-a-go-go-Related Gene inhibition + 0.7463 74.63%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.7093 70.93%
skin sensitisation - 0.6671 66.71%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8057 80.57%
Acute Oral Toxicity (c) III 0.6913 69.13%
Estrogen receptor binding + 0.7807 78.07%
Androgen receptor binding + 0.7413 74.13%
Thyroid receptor binding + 0.6585 65.85%
Glucocorticoid receptor binding + 0.7737 77.37%
Aromatase binding + 0.7775 77.75%
PPAR gamma + 0.6506 65.06%
Honey bee toxicity - 0.7562 75.62%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9856 98.56%

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 97.53% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.01% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.09% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.51% 98.95%
CHEMBL233 P35372 Mu opioid receptor 91.58% 97.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.17% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 89.11% 97.79%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.89% 92.86%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.52% 100.00%
CHEMBL3837 P07711 Cathepsin L 87.47% 96.61%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.05% 95.58%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.63% 97.29%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.38% 82.69%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.27% 93.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.10% 96.61%
CHEMBL237 P41145 Kappa opioid receptor 85.93% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.59% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.62% 97.09%
CHEMBL3045 P05771 Protein kinase C beta 83.84% 97.63%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.58% 93.56%
CHEMBL1937 Q92769 Histone deacetylase 2 83.47% 94.75%
CHEMBL2514 O95665 Neurotensin receptor 2 82.77% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.52% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.67% 95.89%

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.
Mangifera indica

Cross-Links

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PubChem 163034995
LOTUS LTS0229961
wikiData Q104920910