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[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

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 fc1fa823-2e6e-46b0-9ff1-6b7e8cdb4a83
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,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILES (Canonical) CCC(CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5C)OC(=O)C)C)C)C(=C)C
SMILES (Isomeric) CC[C@H](CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@H]5C)OC(=O)C)C)C)C(=C)C
InChI InChI=1S/C33H54O2/c1-9-25(21(2)3)11-10-22(4)26-14-16-31(8)29-13-12-27-23(5)28(35-24(6)34)15-17-32(27)20-33(29,32)19-18-30(26,31)7/h22-23,25-29H,2,9-20H2,1,3-8H3/t22-,23+,25-,26-,27+,28+,29+,30-,31+,32-,33+/m1/s1
InChI Key YZTOBUVFVBPIMG-DYKKJLEXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H54O2
Molecular Weight 482.80 g/mol
Exact Mass 482.412380961 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 11.10
Atomic LogP (AlogP) 8.99
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 7

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,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.6283 62.83%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4403 44.03%
OATP2B1 inhibitior - 0.5638 56.38%
OATP1B1 inhibitior + 0.8558 85.58%
OATP1B3 inhibitior + 0.9355 93.55%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8914 89.14%
P-glycoprotein inhibitior + 0.5820 58.20%
P-glycoprotein substrate - 0.5354 53.54%
CYP3A4 substrate + 0.6887 68.87%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8527 85.27%
CYP3A4 inhibition - 0.6982 69.82%
CYP2C9 inhibition - 0.8006 80.06%
CYP2C19 inhibition + 0.6424 64.24%
CYP2D6 inhibition - 0.9262 92.62%
CYP1A2 inhibition - 0.7552 75.52%
CYP2C8 inhibition + 0.4435 44.35%
CYP inhibitory promiscuity - 0.5729 57.29%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5370 53.70%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.8888 88.88%
Skin irritation - 0.5664 56.64%
Skin corrosion - 0.9740 97.40%
Ames mutagenesis - 0.7328 73.28%
Human Ether-a-go-go-Related Gene inhibition + 0.7161 71.61%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6081 60.81%
skin sensitisation + 0.4886 48.86%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7325 73.25%
Acute Oral Toxicity (c) III 0.7800 78.00%
Estrogen receptor binding + 0.7196 71.96%
Androgen receptor binding + 0.7541 75.41%
Thyroid receptor binding - 0.5266 52.66%
Glucocorticoid receptor binding + 0.7478 74.78%
Aromatase binding + 0.6740 67.40%
PPAR gamma + 0.6461 64.61%
Honey bee toxicity - 0.6167 61.67%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.85% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.48% 96.09%
CHEMBL233 P35372 Mu opioid receptor 93.28% 97.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.04% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.57% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.40% 96.95%
CHEMBL2581 P07339 Cathepsin D 90.22% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 89.58% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 88.86% 90.17%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 87.47% 99.17%
CHEMBL3837 P07711 Cathepsin L 86.37% 96.61%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.60% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.59% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.21% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.01% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.84% 95.71%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.59% 96.61%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.94% 89.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.87% 91.24%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.70% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.15% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.14% 96.38%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 81.99% 99.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.66% 95.89%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 80.99% 96.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.98% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.57% 95.58%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.27% 99.17%
CHEMBL4105786 P41182 B-cell lymphoma 6 protein 80.23% 92.86%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.18% 95.36%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.14% 82.69%

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.
Goniophlebium mengtzeense

Cross-Links

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PubChem 162852650
LOTUS LTS0121308
wikiData Q105369464