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(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(E,2R,6R)-7-hydroxy-6-methylhept-4-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 3290b938-0ea3-4827-985b-11e404018f85
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(E,2R,6R)-7-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILES (Canonical) CC(CC=CC(C)CO)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
SMILES (Isomeric) C[C@H](C/C=C/[C@@H](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/h7-8,20-25,31-32H,9-19H2,1-6H3/b8-7+/t20-,21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1
InChI Key HTYVBYVZYDWYMJ-DQMUJNTISA-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 8.20
Atomic LogP (AlogP) 7.00
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 5

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-[(E,2R,6R)-7-hydroxy-6-methylhept-4-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 + 0.9958 99.58%
Caco-2 - 0.5663 56.63%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5049 50.49%
OATP2B1 inhibitior - 0.5756 57.56%
OATP1B1 inhibitior + 0.8670 86.70%
OATP1B3 inhibitior + 0.9452 94.52%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6885 68.85%
BSEP inhibitior + 0.8238 82.38%
P-glycoprotein inhibitior - 0.6182 61.82%
P-glycoprotein substrate - 0.7121 71.21%
CYP3A4 substrate + 0.6236 62.36%
CYP2C9 substrate - 0.8100 81.00%
CYP2D6 substrate - 0.7364 73.64%
CYP3A4 inhibition - 0.8651 86.51%
CYP2C9 inhibition - 0.7302 73.02%
CYP2C19 inhibition - 0.8049 80.49%
CYP2D6 inhibition - 0.9387 93.87%
CYP1A2 inhibition - 0.6392 63.92%
CYP2C8 inhibition - 0.7116 71.16%
CYP inhibitory promiscuity - 0.7021 70.21%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6815 68.15%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9567 95.67%
Skin irritation - 0.6489 64.89%
Skin corrosion - 0.9594 95.94%
Ames mutagenesis - 0.7728 77.28%
Human Ether-a-go-go-Related Gene inhibition + 0.7153 71.53%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.6571 65.71%
skin sensitisation - 0.6642 66.42%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8381 83.81%
Acute Oral Toxicity (c) III 0.7361 73.61%
Estrogen receptor binding + 0.8711 87.11%
Androgen receptor binding + 0.7318 73.18%
Thyroid receptor binding + 0.6384 63.84%
Glucocorticoid receptor binding + 0.8107 81.07%
Aromatase binding + 0.7454 74.54%
PPAR gamma + 0.6064 60.64%
Honey bee toxicity - 0.7787 77.87%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.9591 95.91%

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 94.85% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.97% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.04% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.13% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.50% 97.09%
CHEMBL233 P35372 Mu opioid receptor 89.35% 97.93%
CHEMBL1977 P11473 Vitamin D receptor 89.30% 99.43%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.45% 94.45%
CHEMBL2581 P07339 Cathepsin D 87.12% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 86.86% 94.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.95% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.73% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.44% 92.86%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.18% 98.75%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 84.47% 97.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.10% 100.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.99% 97.47%
CHEMBL2996 Q05655 Protein kinase C delta 83.71% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.57% 100.00%
CHEMBL206 P03372 Estrogen receptor alpha 82.17% 97.64%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.75% 92.32%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.41% 95.58%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 81.00% 96.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.79% 95.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.61% 96.95%
CHEMBL3837 P07711 Cathepsin L 80.54% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 80.24% 95.93%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.11% 90.24%

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 162945131
LOTUS LTS0258667
wikiData Q105033688