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

Details

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Internal ID 31b6cd5d-fb96-49e4-a80a-c29c737d1793
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-(hydroxymethyl)-6-[6-hydroxy-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-4-en-2-yl]oxyoxane-3,4,5-triol
SMILES (Canonical) CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C(C)(CC=CC(C)(C)O)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C)O)C
SMILES (Isomeric) CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C(C)(CC=CC(C)(C)O)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C)O)C
InChI InChI=1S/C36H62O10/c1-31(2,44)12-9-13-36(8,46-30-28(43)27(42)26(41)22(18-37)45-30)19-10-15-34(6)25(19)20(38)16-23-33(5)14-11-24(40)32(3,4)29(33)21(39)17-35(23,34)7/h9,12,19-30,37-44H,10-11,13-18H2,1-8H3
InChI Key ZOFHBIZKJQXYAO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H62O10
Molecular Weight 654.90 g/mol
Exact Mass 654.43429817 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.27
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(hydroxymethyl)-6-[6-hydroxy-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-4-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 + 0.7368 73.68%
Caco-2 - 0.8409 84.09%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6945 69.45%
OATP2B1 inhibitior - 0.8628 86.28%
OATP1B1 inhibitior + 0.8333 83.33%
OATP1B3 inhibitior + 0.8756 87.56%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6792 67.92%
BSEP inhibitior - 0.5622 56.22%
P-glycoprotein inhibitior + 0.7276 72.76%
P-glycoprotein substrate - 0.6517 65.17%
CYP3A4 substrate + 0.7199 71.99%
CYP2C9 substrate - 0.8007 80.07%
CYP2D6 substrate - 0.8411 84.11%
CYP3A4 inhibition - 0.8665 86.65%
CYP2C9 inhibition - 0.8595 85.95%
CYP2C19 inhibition - 0.8847 88.47%
CYP2D6 inhibition - 0.9547 95.47%
CYP1A2 inhibition - 0.8526 85.26%
CYP2C8 inhibition + 0.6211 62.11%
CYP inhibitory promiscuity - 0.9272 92.72%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7306 73.06%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9202 92.02%
Skin irritation - 0.6144 61.44%
Skin corrosion - 0.9506 95.06%
Ames mutagenesis - 0.7524 75.24%
Human Ether-a-go-go-Related Gene inhibition + 0.8255 82.55%
Micronuclear - 0.8800 88.00%
Hepatotoxicity + 0.6087 60.87%
skin sensitisation - 0.9174 91.74%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.7070 70.70%
Acute Oral Toxicity (c) I 0.5293 52.93%
Estrogen receptor binding + 0.6703 67.03%
Androgen receptor binding + 0.7306 73.06%
Thyroid receptor binding + 0.5235 52.35%
Glucocorticoid receptor binding + 0.6470 64.70%
Aromatase binding + 0.6714 67.14%
PPAR gamma + 0.6701 67.01%
Honey bee toxicity - 0.6233 62.33%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9231 92.31%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.98% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.54% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.08% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.17% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.96% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.46% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.21% 82.69%
CHEMBL1977 P11473 Vitamin D receptor 87.98% 99.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.95% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.73% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.23% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.91% 92.94%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 85.59% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.12% 95.50%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.40% 90.24%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.47% 96.21%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.42% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 83.05% 97.79%
CHEMBL220 P22303 Acetylcholinesterase 82.39% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.57% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.44% 89.00%

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.
Hypericum brasiliense
Panax ginseng

Cross-Links

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PubChem 162993531
LOTUS LTS0012976
wikiData Q105174480