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methyl (1S,2R,4aS,6aR,6aR,6bR,8aR,9R,10S,12aR,14aR,14bS)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picene-4a-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 5c0bccec-a3be-4072-b246-311b7a567af5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl (1S,2R,4aS,6aR,6aR,6bR,8aR,9R,10S,12aR,14aR,14bS)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picene-4a-carboxylate
SMILES (Canonical) CC1CCC2(CCC3(C(C2C1C)CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)C(=O)OC
SMILES (Isomeric) C[C@@H]1CC[C@@]2(CC[C@@]3([C@@H]([C@@H]2[C@H]1C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)C)C(=O)OC
InChI InChI=1S/C31H52O4/c1-19-10-15-31(26(34)35-7)17-16-29(5)21(25(31)20(19)2)8-9-23-27(3)13-12-24(33)28(4,18-32)22(27)11-14-30(23,29)6/h19-25,32-33H,8-18H2,1-7H3/t19-,20+,21-,22-,23-,24+,25+,27+,28+,29-,30-,31+/m1/s1
InChI Key BMYLFHJZBMCCOB-GXJKONHYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H52O4
Molecular Weight 488.70 g/mol
Exact Mass 488.38656014 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 7.90
Atomic LogP (AlogP) 6.23
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (1S,2R,4aS,6aR,6aR,6bR,8aR,9R,10S,12aR,14aR,14bS)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9527 95.27%
Caco-2 - 0.5747 57.47%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7780 77.80%
OATP2B1 inhibitior - 0.5699 56.99%
OATP1B1 inhibitior + 0.9194 91.94%
OATP1B3 inhibitior - 0.3203 32.03%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7792 77.92%
BSEP inhibitior + 0.7589 75.89%
P-glycoprotein inhibitior - 0.6589 65.89%
P-glycoprotein substrate - 0.6829 68.29%
CYP3A4 substrate + 0.7163 71.63%
CYP2C9 substrate - 0.6329 63.29%
CYP2D6 substrate - 0.7957 79.57%
CYP3A4 inhibition - 0.7750 77.50%
CYP2C9 inhibition - 0.7094 70.94%
CYP2C19 inhibition - 0.8709 87.09%
CYP2D6 inhibition - 0.9630 96.30%
CYP1A2 inhibition - 0.7493 74.93%
CYP2C8 inhibition + 0.4630 46.30%
CYP inhibitory promiscuity - 0.9418 94.18%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7496 74.96%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.9271 92.71%
Skin irritation - 0.6517 65.17%
Skin corrosion - 0.9695 96.95%
Ames mutagenesis - 0.6954 69.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3651 36.51%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.9130 91.30%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7869 78.69%
Acute Oral Toxicity (c) III 0.6149 61.49%
Estrogen receptor binding + 0.6960 69.60%
Androgen receptor binding + 0.7917 79.17%
Thyroid receptor binding + 0.6182 61.82%
Glucocorticoid receptor binding + 0.7728 77.28%
Aromatase binding + 0.7009 70.09%
PPAR gamma + 0.6017 60.17%
Honey bee toxicity - 0.7060 70.60%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9131 91.31%

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
CHEMBL204 P00734 Thrombin 95.30% 96.01%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.97% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.08% 94.45%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 88.81% 91.83%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.64% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.59% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.43% 94.33%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 88.32% 87.16%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.91% 92.86%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.03% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 86.87% 91.19%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.41% 91.24%
CHEMBL4040 P28482 MAP kinase ERK2 86.11% 83.82%
CHEMBL233 P35372 Mu opioid receptor 85.77% 97.93%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.61% 92.94%
CHEMBL2243 O00519 Anandamide amidohydrolase 85.49% 97.53%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.39% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.84% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.64% 95.89%
CHEMBL5028 O14672 ADAM10 83.21% 97.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.20% 96.95%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.80% 95.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.47% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.65% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.36% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.16% 86.33%

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.
Mussaenda pubescens

Cross-Links

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PubChem 162948730
LOTUS LTS0135521
wikiData Q104938645