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4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-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]-2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanal

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 39b7ce1a-67ab-402e-a369-c52a50c8b3c7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-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]-2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanal
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C(C)(CC(C=O)O)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C
SMILES (Isomeric) CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C(C)(CC(C=O)O)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C
InChI InChI=1S/C45H76O20/c1-41(2)25-8-12-43(4)26(13-21(51)28-20(7-11-44(28,43)5)45(6,14-19(50)15-46)65-39-36(59)33(56)30(53)23(17-48)61-39)42(25,3)10-9-27(41)63-40-37(34(57)31(54)24(18-49)62-40)64-38-35(58)32(55)29(52)22(16-47)60-38/h15,19-40,47-59H,7-14,16-18H2,1-6H3
InChI Key VOZBOWVVIGIJBC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H76O20
Molecular Weight 937.10 g/mol
Exact Mass 936.49299481 g/mol
Topological Polar Surface Area (TPSA) 335.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -2.82
H-Bond Acceptor 20
H-Bond Donor 13
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-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]-2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5878 58.78%
Caco-2 - 0.8879 88.79%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7552 75.52%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8065 80.65%
OATP1B3 inhibitior + 0.8702 87.02%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.7404 74.04%
P-glycoprotein inhibitior + 0.7473 74.73%
P-glycoprotein substrate - 0.7247 72.47%
CYP3A4 substrate + 0.7257 72.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8452 84.52%
CYP3A4 inhibition - 0.9394 93.94%
CYP2C9 inhibition - 0.8941 89.41%
CYP2C19 inhibition - 0.9060 90.60%
CYP2D6 inhibition - 0.9604 96.04%
CYP1A2 inhibition - 0.9213 92.13%
CYP2C8 inhibition + 0.5862 58.62%
CYP inhibitory promiscuity - 0.9775 97.75%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6894 68.94%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9048 90.48%
Skin irritation - 0.6714 67.14%
Skin corrosion - 0.9539 95.39%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8127 81.27%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5194 51.94%
skin sensitisation - 0.9351 93.51%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.8161 81.61%
Acute Oral Toxicity (c) I 0.5589 55.89%
Estrogen receptor binding + 0.7582 75.82%
Androgen receptor binding + 0.7639 76.39%
Thyroid receptor binding - 0.5611 56.11%
Glucocorticoid receptor binding + 0.7122 71.22%
Aromatase binding + 0.6500 65.00%
PPAR gamma + 0.7635 76.35%
Honey bee toxicity - 0.5432 54.32%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8367 83.67%

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 98.21% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.89% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.50% 91.11%
CHEMBL2581 P07339 Cathepsin D 91.29% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.63% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.15% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.29% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.82% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.00% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.38% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.29% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.59% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.04% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.59% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.99% 96.77%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.84% 82.69%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.47% 97.36%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.96% 97.14%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 82.27% 93.85%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.12% 95.50%
CHEMBL5028 O14672 ADAM10 81.11% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 81.01% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.41% 100.00%

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.
Panax ginseng

Cross-Links

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PubChem 75058669
LOTUS LTS0150487
wikiData Q105290558