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[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoate

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 b01018bc-2451-4186-9f04-6b0365130690
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoate
SMILES (Canonical) CC(C)C(=C)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)OC5C(C(C(OC5O)CO)O)O
SMILES (Isomeric) CC(C)C(=C)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)OC5C(C(C(OC5O)CO)O)O
InChI InChI=1S/C37H60O8/c1-20(2)21(3)9-10-22(32(42)45-31-30(41)29(40)26(19-38)44-33(31)43)23-13-17-37(8)25-11-12-27-34(4,5)28(39)15-16-35(27,6)24(25)14-18-36(23,37)7/h20,22-23,26-31,33,38-41,43H,3,9-19H2,1-2,4-8H3
InChI Key MLULOKGFNLICLC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H60O8
Molecular Weight 632.90 g/mol
Exact Mass 632.42881887 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 5.05
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8907 89.07%
Caco-2 - 0.7952 79.52%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8173 81.73%
OATP2B1 inhibitior - 0.5742 57.42%
OATP1B1 inhibitior + 0.7797 77.97%
OATP1B3 inhibitior - 0.2722 27.22%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.7068 70.68%
BSEP inhibitior - 0.5264 52.64%
P-glycoprotein inhibitior + 0.6985 69.85%
P-glycoprotein substrate - 0.6134 61.34%
CYP3A4 substrate + 0.7048 70.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8727 87.27%
CYP3A4 inhibition - 0.8092 80.92%
CYP2C9 inhibition - 0.7700 77.00%
CYP2C19 inhibition - 0.8668 86.68%
CYP2D6 inhibition - 0.9339 93.39%
CYP1A2 inhibition - 0.8092 80.92%
CYP2C8 inhibition + 0.5743 57.43%
CYP inhibitory promiscuity - 0.9151 91.51%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7090 70.90%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9208 92.08%
Skin irritation + 0.5302 53.02%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis - 0.7107 71.07%
Human Ether-a-go-go-Related Gene inhibition - 0.4101 41.01%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5984 59.84%
skin sensitisation - 0.8950 89.50%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6802 68.02%
Acute Oral Toxicity (c) III 0.6684 66.84%
Estrogen receptor binding + 0.6561 65.61%
Androgen receptor binding + 0.7615 76.15%
Thyroid receptor binding - 0.5696 56.96%
Glucocorticoid receptor binding + 0.6623 66.23%
Aromatase binding + 0.6656 66.56%
PPAR gamma + 0.5689 56.89%
Honey bee toxicity - 0.7212 72.12%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5755 57.55%
Fish aquatic toxicity + 0.9820 98.20%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.81% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.63% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.52% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.26% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.98% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.33% 96.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.40% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.07% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.25% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.83% 97.25%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.49% 82.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.35% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.21% 94.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.99% 96.77%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.66% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 84.60% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.08% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.05% 92.62%
CHEMBL226 P30542 Adenosine A1 receptor 83.57% 95.93%
CHEMBL340 P08684 Cytochrome P450 3A4 83.44% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.25% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.47% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.27% 89.05%
CHEMBL5028 O14672 ADAM10 82.03% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.48% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.46% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.27% 96.47%

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.
There are no matching plants.

Cross-Links

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PubChem 162874086
LOTUS LTS0193296
wikiData Q104171814