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Divirensol A

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 ae29fc0a-f601-4252-8b35-2df254ec019b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name (1S,2S,5R,6S)-6-(2-carboxy-3-hydroxyprop-1-enyl)-2-hydroxy-2-[[2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoyl]oxymethyl]-5-propan-2-ylcyclohexane-1-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H42O11/c1-15(2)20-6-5-17-13-40-29(38)24(17)22(20)10-19(12-32)28(37)41-14-30(39)8-7-21(16(3)4)23(25(30)27(35)36)9-18(11-31)26(33)34/h9-10,15-16,20-23,25,31-32,39H,5-8,11-14H2,1-4H3,(H,33,34)(H,35,36)/t20-,21-,22-,23-,25-,30-/m1/s1
InChI Key MCQCYJMDPZKQKM-KIHJTCAPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O11
Molecular Weight 578.60 g/mol
Exact Mass 578.27271215 g/mol
Topological Polar Surface Area (TPSA) 188.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.10
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 11

Synonyms

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(1S,2S,5R,6S)-6-(2-Carboxy-2-(hydroxymethyl)eth-1-en-1-yl)-2-hydroxy-2-(((2-(hydroxymethyl)-3-((4S,5R)-3-oxo-5-(propan-2-yl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl)prop-2-enoyl)oxy)methyl)-5-(propan-2-yl)cyclohexane-1-carboxylate
(1S,2S,5R,6S)-6-(2-carboxy-3-hydroxyprop-1-enyl)-2-hydroxy-2-((2-(hydroxymethyl)-3-((4S,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoyl)oxymethyl)-5-propan-2-ylcyclohexane-1-carboxylic acid
(1S,2S,5R,6S)-6-(2-carboxy-3-hydroxyprop-1-enyl)-2-hydroxy-2-[[2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoyl]oxymethyl]-5-propan-2-ylcyclohexane-1-carboxylic acid
(1S,2S,5R,6S)-6-[2-Carboxy-2-(hydroxymethyl)eth-1-en-1-yl]-2-hydroxy-2-({[2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-(propan-2-yl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]prop-2-enoyl]oxy}methyl)-5-(propan-2-yl)cyclohexane-1-carboxylate
RefChem:135271
CHEBI:222789
(1S,2S,5R,6S)-6-(2-carboxy-3-hydroxyprop-1-enyl)-2-hydroxy-2-[[2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzouran-4-yl]prop-2-enoyl]oxymethyl]-5-propan-2-ylcyclohexane-1-carboxylic acid

2D Structure

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2D Structure of Divirensol A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9492 94.92%
Caco-2 - 0.8332 83.32%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8562 85.62%
OATP2B1 inhibitior - 0.7184 71.84%
OATP1B1 inhibitior + 0.9090 90.90%
OATP1B3 inhibitior + 0.9018 90.18%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.8133 81.33%
P-glycoprotein inhibitior + 0.6893 68.93%
P-glycoprotein substrate - 0.5747 57.47%
CYP3A4 substrate + 0.6858 68.58%
CYP2C9 substrate - 0.7936 79.36%
CYP2D6 substrate - 0.9151 91.51%
CYP3A4 inhibition - 0.8312 83.12%
CYP2C9 inhibition - 0.7630 76.30%
CYP2C19 inhibition - 0.8886 88.86%
CYP2D6 inhibition - 0.9248 92.48%
CYP1A2 inhibition - 0.8797 87.97%
CYP2C8 inhibition - 0.6640 66.40%
CYP inhibitory promiscuity - 0.8506 85.06%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5227 52.27%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9175 91.75%
Skin irritation - 0.5200 52.00%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5837 58.37%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.9004 90.04%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.6512 65.12%
Acute Oral Toxicity (c) III 0.6783 67.83%
Estrogen receptor binding + 0.7467 74.67%
Androgen receptor binding + 0.7243 72.43%
Thyroid receptor binding - 0.5812 58.12%
Glucocorticoid receptor binding + 0.6694 66.94%
Aromatase binding + 0.6220 62.20%
PPAR gamma + 0.6203 62.03%
Honey bee toxicity - 0.7238 72.38%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9669 96.69%

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 97.47% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.93% 96.38%
CHEMBL2581 P07339 Cathepsin D 93.62% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.59% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.31% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.96% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.62% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.22% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.37% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 87.80% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 85.81% 95.93%
CHEMBL5028 O14672 ADAM10 85.04% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.08% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.30% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.08% 90.08%
CHEMBL221 P23219 Cyclooxygenase-1 82.87% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.27% 99.23%
CHEMBL299 P17252 Protein kinase C alpha 81.25% 98.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.39% 100.00%

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 145720749
LOTUS LTS0237132
wikiData Q105161367