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3-[10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dihydroxy-5-methyl-6-propan-2-yl-3a,6a-dihydro-3H-furo[3,2-b]furan-2-one

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 6ec04e00-f56d-432a-a130-3b5b41384ba0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 3-[10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dihydroxy-5-methyl-6-propan-2-yl-3a,6a-dihydro-3H-furo[3,2-b]furan-2-one
SMILES (Canonical) CC(C)C1(C2C(C(C(=O)O2)C3CCC4C3(CC=C5C4=CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC1(C)O)O
SMILES (Isomeric) CC(C)C1(C2C(C(C(=O)O2)C3CCC4C3(CC=C5C4=CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC1(C)O)O
InChI InChI=1S/C35H52O11/c1-16(2)35(42)29-28(46-34(35,5)41)24(30(40)45-29)22-9-8-20-19-7-6-17-14-18(10-12-32(17,3)21(19)11-13-33(20,22)4)43-31-27(39)26(38)25(37)23(15-36)44-31/h7,11,16-18,20,22-29,31,36-39,41-42H,6,8-10,12-15H2,1-5H3
InChI Key KCFLHRNNFZXNQX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H52O11
Molecular Weight 648.80 g/mol
Exact Mass 648.35096247 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.71
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5,6-dihydroxy-5-methyl-6-propan-2-yl-3a,6a-dihydro-3H-furo[3,2-b]furan-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9095 90.95%
Caco-2 - 0.8397 83.97%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8891 88.91%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8510 85.10%
OATP1B3 inhibitior - 0.2271 22.71%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.6403 64.03%
P-glycoprotein inhibitior + 0.6941 69.41%
P-glycoprotein substrate + 0.5802 58.02%
CYP3A4 substrate + 0.7285 72.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8912 89.12%
CYP3A4 inhibition - 0.8713 87.13%
CYP2C9 inhibition - 0.8261 82.61%
CYP2C19 inhibition - 0.9116 91.16%
CYP2D6 inhibition - 0.9311 93.11%
CYP1A2 inhibition - 0.8849 88.49%
CYP2C8 inhibition + 0.5741 57.41%
CYP inhibitory promiscuity - 0.8090 80.90%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5468 54.68%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9228 92.28%
Skin irritation - 0.5512 55.12%
Skin corrosion - 0.9388 93.88%
Ames mutagenesis - 0.7161 71.61%
Human Ether-a-go-go-Related Gene inhibition + 0.7288 72.88%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6229 62.29%
skin sensitisation - 0.9088 90.88%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity + 0.6461 64.61%
Acute Oral Toxicity (c) I 0.4440 44.40%
Estrogen receptor binding + 0.7259 72.59%
Androgen receptor binding + 0.7396 73.96%
Thyroid receptor binding - 0.4887 48.87%
Glucocorticoid receptor binding + 0.6557 65.57%
Aromatase binding + 0.6247 62.47%
PPAR gamma + 0.6345 63.45%
Honey bee toxicity - 0.6318 63.18%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9813 98.13%

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 99.01% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.80% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.63% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.28% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.92% 97.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 94.20% 94.23%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.83% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.50% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.12% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 89.49% 95.93%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.39% 86.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.13% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.43% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.27% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.92% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 84.70% 92.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.94% 94.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.59% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.32% 100.00%
CHEMBL4072 P07858 Cathepsin B 81.91% 93.67%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 81.84% 94.97%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.49% 94.08%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.38% 96.90%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.04% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.03% 85.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.50% 93.04%

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.
Gymnanthemum extensum

Cross-Links

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PubChem 162907517
LOTUS LTS0148497
wikiData Q105138712