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2-(hydroxymethyl)-6-[6-methyl-2-(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-6-en-2-yl]oxyoxane-3,4,5-triol

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 22bd7ca5-3a0d-4b9a-8557-1c1fb562a303
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-(hydroxymethyl)-6-[6-methyl-2-(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-6-en-2-yl]oxyoxane-3,4,5-triol
SMILES (Canonical) CC(=C)CCCC(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)CCCC(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/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h20-31,37-43H,1,9-18H2,2-8H3
InChI Key BGHNZAWRRWLKPO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H62O9
Molecular Weight 638.90 g/mol
Exact Mass 638.43938355 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 3.30
H-Bond Acceptor 9
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-(hydroxymethyl)-6-[6-methyl-2-(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-6-en-2-yl]oxyoxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7993 79.93%
Caco-2 - 0.8513 85.13%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6807 68.07%
OATP2B1 inhibitior - 0.5823 58.23%
OATP1B1 inhibitior + 0.8317 83.17%
OATP1B3 inhibitior + 0.8517 85.17%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7042 70.42%
BSEP inhibitior - 0.6935 69.35%
P-glycoprotein inhibitior + 0.6759 67.59%
P-glycoprotein substrate - 0.6055 60.55%
CYP3A4 substrate + 0.7193 71.93%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.8365 83.65%
CYP2C9 inhibition - 0.7654 76.54%
CYP2C19 inhibition - 0.8412 84.12%
CYP2D6 inhibition - 0.9339 93.39%
CYP1A2 inhibition - 0.8151 81.51%
CYP2C8 inhibition + 0.5858 58.58%
CYP inhibitory promiscuity - 0.8952 89.52%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7308 73.08%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9201 92.01%
Skin irritation - 0.5323 53.23%
Skin corrosion - 0.9428 94.28%
Ames mutagenesis - 0.8154 81.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7768 77.68%
Micronuclear - 0.8700 87.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.8861 88.61%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.6693 66.93%
Acute Oral Toxicity (c) I 0.4547 45.47%
Estrogen receptor binding + 0.5871 58.71%
Androgen receptor binding + 0.7374 73.74%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5878 58.78%
Aromatase binding + 0.6795 67.95%
PPAR gamma + 0.6501 65.01%
Honey bee toxicity - 0.6154 61.54%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9714 97.14%

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 98.73% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.22% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.39% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.35% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.79% 96.61%
CHEMBL2996 Q05655 Protein kinase C delta 95.27% 97.79%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.17% 82.69%
CHEMBL226 P30542 Adenosine A1 receptor 91.86% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.80% 95.89%
CHEMBL2581 P07339 Cathepsin D 89.51% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.22% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.78% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.72% 96.21%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.55% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.80% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.54% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.52% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.68% 97.14%
CHEMBL5255 O00206 Toll-like receptor 4 82.14% 92.50%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 82.11% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.38% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.13% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.06% 92.86%

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 162940400
LOTUS LTS0004507
wikiData Q104935558