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2-[6-[3,7-dihydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoxy]-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 9b48e120-0f24-4750-b49f-36786115a4eb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[6-[3,7-dihydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(=CCCC(C)(C1CCC2(C1CCC3C2(C(CC4C3(CCC(C4(C)C)O)C)O)CO)C)OC5C(C(C(C(O5)CO)O)O)O)COC6C(C(C(C(O6)CO)O)O)O
SMILES (Isomeric) CC(=CCCC(C)(C1CCC2(C1CCC3C2(C(CC4C3(CCC(C4(C)C)O)C)O)CO)C)OC5C(C(C(C(O5)CO)O)O)O)COC6C(C(C(C(O6)CO)O)O)O
InChI InChI=1S/C42H72O15/c1-21(19-54-36-34(52)32(50)30(48)24(17-43)55-36)8-7-13-41(6,57-37-35(53)33(51)31(49)25(18-44)56-37)23-11-15-40(5)22(23)9-10-26-39(4)14-12-28(46)38(2,3)27(39)16-29(47)42(26,40)20-45/h8,22-37,43-53H,7,9-20H2,1-6H3
InChI Key YNBJRHAHZILWQH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H72O15
Molecular Weight 817.00 g/mol
Exact Mass 816.48712159 g/mol
Topological Polar Surface Area (TPSA) 259.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 0.09
H-Bond Acceptor 15
H-Bond Donor 11
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[6-[3,7-dihydroxy-8-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-2-enoxy]-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 - 0.8812 88.12%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7251 72.51%
OATP2B1 inhibitior - 0.8671 86.71%
OATP1B1 inhibitior + 0.8555 85.55%
OATP1B3 inhibitior + 0.8189 81.89%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.5618 56.18%
P-glycoprotein inhibitior + 0.7645 76.45%
P-glycoprotein substrate - 0.6338 63.38%
CYP3A4 substrate + 0.7200 72.00%
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 + 0.7196 71.96%
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 - 0.9109 91.09%
Skin irritation - 0.5956 59.56%
Skin corrosion - 0.9488 94.88%
Ames mutagenesis - 0.7554 75.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8062 80.62%
Micronuclear - 0.8800 88.00%
Hepatotoxicity + 0.5586 55.86%
skin sensitisation - 0.8991 89.91%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.8496 84.96%
Acute Oral Toxicity (c) I 0.5677 56.77%
Estrogen receptor binding + 0.7267 72.67%
Androgen receptor binding + 0.7666 76.66%
Thyroid receptor binding - 0.5414 54.14%
Glucocorticoid receptor binding + 0.5994 59.94%
Aromatase binding + 0.6464 64.64%
PPAR gamma + 0.7176 71.76%
Honey bee toxicity - 0.5662 56.62%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5200 52.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.20% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.16% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.15% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.69% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.48% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.08% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.69% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.05% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.46% 95.50%
CHEMBL2996 Q05655 Protein kinase C delta 86.31% 97.79%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.89% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.36% 93.00%
CHEMBL2581 P07339 Cathepsin D 82.00% 98.95%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 81.59% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.41% 99.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.26% 97.36%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.56% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.18% 94.45%

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.
Actinostemma tenerum

Cross-Links

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PubChem 73820980
LOTUS LTS0117083
wikiData Q105350870