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2-[[6-[2-(3,7-dihydroxy-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)-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-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 7f2fff7c-b0e3-4e17-b9db-d71db8cf66b3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[[6-[2-(3,7-dihydroxy-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)-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H72O13/c1-21(2)10-9-15-41(7,55-37-35(51)33(49)31(47)25(54-37)20-52-36-34(50)32(48)30(46)24(19-43)53-36)23-13-17-40(6)22(23)11-12-26-39(5)16-14-28(44)38(3,4)27(39)18-29(45)42(26,40)8/h10,22-37,43-51H,9,11-20H2,1-8H3
InChI Key MBCSCVGHXVRRLP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H72O13
Molecular Weight 785.00 g/mol
Exact Mass 784.49729235 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 2.15
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[6-[2-(3,7-dihydroxy-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)-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-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 + 0.6877 68.77%
Caco-2 - 0.8858 88.58%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7251 72.51%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8384 83.84%
OATP1B3 inhibitior + 0.8189 81.89%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.5297 52.97%
P-glycoprotein inhibitior + 0.7809 78.09%
P-glycoprotein substrate - 0.7017 70.17%
CYP3A4 substrate + 0.7128 71.28%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9502 95.02%
CYP2C9 inhibition - 0.8671 86.71%
CYP2C19 inhibition - 0.9036 90.36%
CYP2D6 inhibition - 0.9380 93.80%
CYP1A2 inhibition - 0.9057 90.57%
CYP2C8 inhibition + 0.6336 63.36%
CYP inhibitory promiscuity - 0.9413 94.13%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6474 64.74%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9117 91.17%
Skin irritation - 0.5956 59.56%
Skin corrosion - 0.9488 94.88%
Ames mutagenesis - 0.7254 72.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8360 83.60%
Micronuclear - 0.8800 88.00%
Hepatotoxicity + 0.5569 55.69%
skin sensitisation - 0.8991 89.91%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.7827 78.27%
Acute Oral Toxicity (c) I 0.5677 56.77%
Estrogen receptor binding + 0.7414 74.14%
Androgen receptor binding + 0.7360 73.60%
Thyroid receptor binding - 0.5680 56.80%
Glucocorticoid receptor binding + 0.6303 63.03%
Aromatase binding + 0.7003 70.03%
PPAR gamma + 0.7341 73.41%
Honey bee toxicity - 0.6050 60.50%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9172 91.72%

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 97.50% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.22% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.03% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.56% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.64% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 89.62% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.13% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.23% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 87.25% 97.79%
CHEMBL1937 Q92769 Histone deacetylase 2 86.86% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.48% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.46% 94.45%
CHEMBL259 P32245 Melanocortin receptor 4 85.73% 95.38%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.04% 96.90%
CHEMBL3401 O75469 Pregnane X receptor 82.84% 94.73%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.63% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.50% 93.04%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.27% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.21% 95.83%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.12% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.86% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.63% 92.62%

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.
Luffa operculata

Cross-Links

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PubChem 73800691
LOTUS LTS0025036
wikiData Q105160662