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methyl (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2S,3R,6S)-2-methoxy-6-prop-1-en-2-yloxan-3-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate

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 9e74c4bf-1e2e-42f2-94f0-9078f94c2cbc
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name methyl (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2S,3R,6S)-2-methoxy-6-prop-1-en-2-yloxan-3-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
SMILES (Canonical) CC(=C)C1CCC(C(O1)OC)C2CCC3(C2(CCC45C3CCC6C4(C5)C(CC(C6(C)C(=O)OC)O)O)C)C
SMILES (Isomeric) CC(=C)[C@@H]1CC[C@@H]([C@H](O1)OC)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)[C@H](C[C@@H]([C@@]6(C)C(=O)OC)O)O)C)C
InChI InChI=1S/C32H50O6/c1-18(2)21-9-8-19(26(36-6)38-21)20-12-13-29(4)22-10-11-23-30(5,27(35)37-7)24(33)16-25(34)32(23)17-31(22,32)15-14-28(20,29)3/h19-26,33-34H,1,8-17H2,2-7H3/t19-,20-,21+,22+,23+,24+,25+,26+,28-,29+,30+,31+,32-/m1/s1
InChI Key QPYCAQVRIHEGFV-TXMWYVDOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H50O6
Molecular Weight 530.70 g/mol
Exact Mass 530.36073931 g/mol
Topological Polar Surface Area (TPSA) 85.20 Ų
XlogP 6.80
Atomic LogP (AlogP) 5.25
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2S,3R,6S)-2-methoxy-6-prop-1-en-2-yloxan-3-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9634 96.34%
Caco-2 - 0.6930 69.30%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6058 60.58%
OATP2B1 inhibitior - 0.5693 56.93%
OATP1B1 inhibitior + 0.8612 86.12%
OATP1B3 inhibitior + 0.8829 88.29%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9321 93.21%
BSEP inhibitior + 0.6253 62.53%
P-glycoprotein inhibitior + 0.5785 57.85%
P-glycoprotein substrate - 0.5617 56.17%
CYP3A4 substrate + 0.7423 74.23%
CYP2C9 substrate - 0.8087 80.87%
CYP2D6 substrate - 0.8287 82.87%
CYP3A4 inhibition - 0.6538 65.38%
CYP2C9 inhibition - 0.7036 70.36%
CYP2C19 inhibition - 0.7755 77.55%
CYP2D6 inhibition - 0.9382 93.82%
CYP1A2 inhibition - 0.7113 71.13%
CYP2C8 inhibition + 0.6400 64.00%
CYP inhibitory promiscuity - 0.8536 85.36%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6616 66.16%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9248 92.48%
Skin irritation - 0.5726 57.26%
Skin corrosion - 0.9290 92.90%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6893 68.93%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.6264 62.64%
skin sensitisation - 0.8256 82.56%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7625 76.25%
Acute Oral Toxicity (c) I 0.4186 41.86%
Estrogen receptor binding + 0.6878 68.78%
Androgen receptor binding + 0.7709 77.09%
Thyroid receptor binding + 0.5290 52.90%
Glucocorticoid receptor binding + 0.6634 66.34%
Aromatase binding + 0.7224 72.24%
PPAR gamma + 0.6185 61.85%
Honey bee toxicity - 0.6061 60.61%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9839 98.39%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.41% 96.38%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 97.25% 96.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.16% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.72% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.86% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 93.54% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.09% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 91.36% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.15% 85.14%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.89% 95.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.95% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.91% 97.25%
CHEMBL233 P35372 Mu opioid receptor 87.45% 97.93%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.95% 91.24%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.47% 89.05%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.13% 92.94%
CHEMBL2996 Q05655 Protein kinase C delta 86.01% 97.79%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.53% 97.14%
CHEMBL5028 O14672 ADAM10 85.02% 97.50%
CHEMBL1871 P10275 Androgen Receptor 84.86% 96.43%
CHEMBL259 P32245 Melanocortin receptor 4 84.52% 95.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.47% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.14% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.07% 92.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.68% 94.33%
CHEMBL204 P00734 Thrombin 80.12% 96.01%

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.
Combretum quadrangulare

Cross-Links

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PubChem 44344630
NPASS NPC270586
ChEMBL CHEMBL118708
LOTUS LTS0141646
wikiData Q105225671