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

Details

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Internal ID e406d1d3-79a0-4433-9522-fb1a31b0c646
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-hydroxyethyl)-6-propan-2-yloxan-2-one
SMILES (Canonical) CC(C)C1(CCC(C(=O)O1)C2CCC3C2(CC=C4C3=CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C(C)O
SMILES (Isomeric) CC(C)C1(CCC(C(=O)O1)C2CCC3C2(CC=C4C3=CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C(C)O
InChI InChI=1S/C41H64O14/c1-19(2)41(20(3)44)15-11-24(36(50)55-41)26-9-8-25-23-7-6-21-16-22(10-13-39(21,4)27(23)12-14-40(25,26)5)51-38-35(33(48)31(46)29(18-43)53-38)54-37-34(49)32(47)30(45)28(17-42)52-37/h7,12,19-22,24-26,28-35,37-38,42-49H,6,8-11,13-18H2,1-5H3
InChI Key OUEOZWIXAFVJNT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64O14
Molecular Weight 780.90 g/mol
Exact Mass 780.42960671 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 1.22
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-hydroxyethyl)-6-propan-2-yloxan-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 + 0.8396 83.96%
Caco-2 - 0.8810 88.10%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8788 87.88%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8366 83.66%
OATP1B3 inhibitior - 0.3310 33.10%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.7776 77.76%
BSEP inhibitior + 0.6907 69.07%
P-glycoprotein inhibitior + 0.7199 71.99%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7281 72.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8933 89.33%
CYP3A4 inhibition - 0.9536 95.36%
CYP2C9 inhibition - 0.8680 86.80%
CYP2C19 inhibition - 0.9116 91.16%
CYP2D6 inhibition - 0.9412 94.12%
CYP1A2 inhibition - 0.9021 90.21%
CYP2C8 inhibition + 0.6032 60.32%
CYP inhibitory promiscuity - 0.8875 88.75%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6182 61.82%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9150 91.50%
Skin irritation - 0.6232 62.32%
Skin corrosion - 0.9444 94.44%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6450 64.50%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6598 65.98%
skin sensitisation - 0.9081 90.81%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity + 0.4631 46.31%
Acute Oral Toxicity (c) III 0.4692 46.92%
Estrogen receptor binding + 0.8174 81.74%
Androgen receptor binding + 0.7543 75.43%
Thyroid receptor binding - 0.5602 56.02%
Glucocorticoid receptor binding + 0.5975 59.75%
Aromatase binding + 0.6284 62.84%
PPAR gamma + 0.7088 70.88%
Honey bee toxicity - 0.6473 64.73%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9718 97.18%

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 98.90% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.84% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.09% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 96.92% 86.92%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 96.10% 94.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.97% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.79% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.01% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.61% 89.00%
CHEMBL2581 P07339 Cathepsin D 90.57% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.26% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.89% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.39% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.09% 95.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.05% 96.61%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.78% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 84.37% 94.75%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.13% 96.21%
CHEMBL226 P30542 Adenosine A1 receptor 84.08% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.84% 97.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.74% 95.71%
CHEMBL5255 O00206 Toll-like receptor 4 83.65% 92.50%
CHEMBL4208 P20618 Proteasome component C5 82.32% 90.00%
CHEMBL237 P41145 Kappa opioid receptor 81.97% 98.10%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.60% 98.05%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.53% 85.00%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.87% 94.97%

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.
Decaneuropsis cumingiana

Cross-Links

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PubChem 75235563
LOTUS LTS0211962
wikiData Q105200015