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(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-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 1e9b1a18-b515-4b9e-8796-7cd39c45215a
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)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILES (Canonical) CC(CCC1C(O1)(C)C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)O)C)C
SMILES (Isomeric) C[C@H](CC[C@@H]1C(O1)(C)C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O)C)C
InChI InChI=1S/C30H50O2/c1-19(8-11-24-26(4,5)32-24)20-12-14-28(7)22-10-9-21-25(2,3)23(31)13-15-29(21)18-30(22,29)17-16-27(20,28)6/h19-24,31H,8-18H2,1-7H3/t19-,20-,21+,22+,23+,24-,27-,28+,29-,30+/m1/s1
InChI Key AAXMYXKQQLLBQO-LEDYUWLESA-N
Popularity 1 reference 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) 32.80 Ų
XlogP 8.30
Atomic LogP (AlogP) 7.38
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 4

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)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-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 + 0.9938 99.38%
Caco-2 + 0.4902 49.02%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.4565 45.65%
OATP2B1 inhibitior - 0.7166 71.66%
OATP1B1 inhibitior + 0.8925 89.25%
OATP1B3 inhibitior + 0.9359 93.59%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.4856 48.56%
P-glycoprotein inhibitior - 0.6308 63.08%
P-glycoprotein substrate - 0.6669 66.69%
CYP3A4 substrate + 0.6318 63.18%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.6904 69.04%
CYP3A4 inhibition - 0.7873 78.73%
CYP2C9 inhibition - 0.5154 51.54%
CYP2C19 inhibition - 0.5884 58.84%
CYP2D6 inhibition - 0.9463 94.63%
CYP1A2 inhibition - 0.6286 62.86%
CYP2C8 inhibition - 0.6887 68.87%
CYP inhibitory promiscuity - 0.8683 86.83%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6660 66.60%
Eye corrosion - 0.9816 98.16%
Eye irritation - 0.9147 91.47%
Skin irritation - 0.5872 58.72%
Skin corrosion - 0.9160 91.60%
Ames mutagenesis - 0.7365 73.65%
Human Ether-a-go-go-Related Gene inhibition + 0.6461 64.61%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6434 64.34%
skin sensitisation - 0.6032 60.32%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7793 77.93%
Acute Oral Toxicity (c) III 0.6847 68.47%
Estrogen receptor binding + 0.7872 78.72%
Androgen receptor binding + 0.7646 76.46%
Thyroid receptor binding + 0.6306 63.06%
Glucocorticoid receptor binding + 0.7322 73.22%
Aromatase binding + 0.6822 68.22%
PPAR gamma + 0.5227 52.27%
Honey bee toxicity - 0.7507 75.07%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9100 91.00%

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
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.86% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.78% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.35% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.13% 91.11%
CHEMBL3837 P07711 Cathepsin L 92.83% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.98% 97.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.65% 95.58%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.65% 94.45%
CHEMBL233 P35372 Mu opioid receptor 86.63% 97.93%
CHEMBL237 P41145 Kappa opioid receptor 86.41% 98.10%
CHEMBL2581 P07339 Cathepsin D 85.49% 98.95%
CHEMBL236 P41143 Delta opioid receptor 84.47% 99.35%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.62% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.56% 95.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.55% 92.86%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 82.99% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.81% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 82.49% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.66% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.52% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.45% 98.05%
CHEMBL2996 Q05655 Protein kinase C delta 80.73% 97.79%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.51% 97.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.19% 96.77%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.14% 93.00%

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.
Aglaia rubiginosa
Euphorbia esula

Cross-Links

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PubChem 44566812
LOTUS LTS0241751
wikiData Q104908428