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2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-1-en-3-one

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 1ab6310f-ec62-4ad3-8b18-01c6f4e33541
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-1-en-3-one
SMILES (Canonical) CC(=C)C(=O)CCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)OC5C(C(C(C(O5)CO)O)O)O
SMILES (Isomeric) CC(=C)C(=O)CCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)OC5C(C(C(C(O5)CO)O)O)O
InChI InChI=1S/C36H60O10/c1-18(2)20(38)10-14-36(8,46-31-29(44)28(43)27(42)23(17-37)45-31)19-9-13-34(6)26(19)21(39)15-24-33(5)12-11-25(41)32(3,4)30(33)22(40)16-35(24,34)7/h19,21-31,37,39-44H,1,9-17H2,2-8H3
InChI Key WASDVSJZUWYOKU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H60O10
Molecular Weight 652.90 g/mol
Exact Mass 652.41864811 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.47
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-1-en-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8577 85.77%
Caco-2 - 0.8643 86.43%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7863 78.63%
OATP2B1 inhibitior - 0.7198 71.98%
OATP1B1 inhibitior + 0.8326 83.26%
OATP1B3 inhibitior + 0.8061 80.61%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.7318 73.18%
BSEP inhibitior + 0.6938 69.38%
P-glycoprotein inhibitior + 0.7088 70.88%
P-glycoprotein substrate - 0.6060 60.60%
CYP3A4 substrate + 0.7198 71.98%
CYP2C9 substrate - 0.8008 80.08%
CYP2D6 substrate - 0.8723 87.23%
CYP3A4 inhibition - 0.8229 82.29%
CYP2C9 inhibition - 0.7418 74.18%
CYP2C19 inhibition - 0.8450 84.50%
CYP2D6 inhibition - 0.9353 93.53%
CYP1A2 inhibition - 0.7982 79.82%
CYP2C8 inhibition + 0.5994 59.94%
CYP inhibitory promiscuity - 0.9145 91.45%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7335 73.35%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9172 91.72%
Skin irritation + 0.5221 52.21%
Skin corrosion - 0.9427 94.27%
Ames mutagenesis - 0.7854 78.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7739 77.39%
Micronuclear - 0.8700 87.00%
Hepatotoxicity + 0.5926 59.26%
skin sensitisation - 0.8895 88.95%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6436 64.36%
Acute Oral Toxicity (c) III 0.5059 50.59%
Estrogen receptor binding + 0.6210 62.10%
Androgen receptor binding + 0.7457 74.57%
Thyroid receptor binding - 0.5477 54.77%
Glucocorticoid receptor binding + 0.6458 64.58%
Aromatase binding + 0.6817 68.17%
PPAR gamma + 0.6837 68.37%
Honey bee toxicity - 0.6044 60.44%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9799 97.99%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.56% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.52% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.11% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.86% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.67% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.51% 96.61%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.51% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.89% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.57% 100.00%
CHEMBL2581 P07339 Cathepsin D 89.17% 98.95%
CHEMBL220 P22303 Acetylcholinesterase 88.37% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.18% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.53% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.08% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.62% 96.77%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.60% 92.94%
CHEMBL5255 O00206 Toll-like receptor 4 84.79% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.75% 91.24%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.35% 97.36%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.45% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.87% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.63% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.39% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.07% 95.56%

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.
Panax ginseng

Cross-Links

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PubChem 75154507
LOTUS LTS0047778
wikiData Q105300445