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(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-7,12,16-trimethylpentacyclo[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 961cd251-1ce5-4283-8af9-ed55e4f315a9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILES (Canonical) CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1O)C)C(C)CCC6C(O6)(C)C)C
SMILES (Isomeric) C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1O)C)[C@H](C)CC[C@@H]6C(O6)(C)C)C
InChI InChI=1S/C29H48O2/c1-18(7-10-24-25(3,4)31-24)20-11-13-27(6)23-9-8-21-19(2)22(30)12-14-28(21)17-29(23,28)16-15-26(20,27)5/h18-24,30H,7-17H2,1-6H3/t18-,19+,20-,21+,22+,23+,24-,26-,27+,28-,29+/m1/s1
InChI Key QXEPWZFSGASTBP-ORCHKVOBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H48O2
Molecular Weight 428.70 g/mol
Exact Mass 428.365430770 g/mol
Topological Polar Surface Area (TPSA) 32.80 Ų
XlogP 7.90
Atomic LogP (AlogP) 6.99
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,7S,8S,11S,12S,15R,16R)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-7,12,16-trimethylpentacyclo[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 + 0.5191 51.91%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.4565 45.65%
OATP2B1 inhibitior - 0.5820 58.20%
OATP1B1 inhibitior + 0.8453 84.53%
OATP1B3 inhibitior + 0.9359 93.59%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.5752 57.52%
P-glycoprotein inhibitior - 0.6326 63.26%
P-glycoprotein substrate - 0.5321 53.21%
CYP3A4 substrate + 0.6536 65.36%
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 - 0.6337 63.37%
CYP inhibitory promiscuity - 0.8683 86.83%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6660 66.60%
Eye corrosion - 0.9816 98.16%
Eye irritation - 0.9228 92.28%
Skin irritation - 0.5872 58.72%
Skin corrosion - 0.9160 91.60%
Ames mutagenesis - 0.6960 69.60%
Human Ether-a-go-go-Related Gene inhibition - 0.4407 44.07%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6055 60.55%
skin sensitisation - 0.6032 60.32%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8521 85.21%
Acute Oral Toxicity (c) III 0.6847 68.47%
Estrogen receptor binding + 0.7692 76.92%
Androgen receptor binding + 0.7740 77.40%
Thyroid receptor binding + 0.6129 61.29%
Glucocorticoid receptor binding + 0.7363 73.63%
Aromatase binding + 0.6558 65.58%
PPAR gamma - 0.5266 52.66%
Honey bee toxicity - 0.7346 73.46%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6300 63.00%
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 97.09% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.19% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.24% 91.11%
CHEMBL3837 P07711 Cathepsin L 94.65% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.23% 96.09%
CHEMBL325 Q13547 Histone deacetylase 1 91.65% 95.92%
CHEMBL233 P35372 Mu opioid receptor 90.87% 97.93%
CHEMBL1937 Q92769 Histone deacetylase 2 89.41% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.87% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 87.82% 97.79%
CHEMBL237 P41145 Kappa opioid receptor 87.57% 98.10%
CHEMBL221 P23219 Cyclooxygenase-1 86.40% 90.17%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 86.20% 99.17%
CHEMBL3492 P49721 Proteasome Macropain subunit 85.80% 90.24%
CHEMBL236 P41143 Delta opioid receptor 85.78% 99.35%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.80% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.62% 100.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.55% 97.31%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.01% 97.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.87% 89.05%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.35% 90.08%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.91% 95.50%
CHEMBL2581 P07339 Cathepsin D 81.80% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.68% 93.56%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.65% 95.58%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 81.63% 98.46%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.23% 100.00%

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.
Garcinia lucida

Cross-Links

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PubChem 162851708
LOTUS LTS0156357
wikiData Q105229560