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Divirensol F

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 6cd0ba9b-a3cb-4e28-845a-5a21f447897c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name 3-[(3aS,4S,5R,7aS)-7a-[2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxy-3-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]-2-(hydroxymethyl)prop-2-enoic acid
SMILES (Canonical) CC(C)C1CCC(=CC1C=C(CO)C(=O)OC23CCC(C(C2C(=O)OC3)C=C(CO)C(=O)O)C(C)C)CO
SMILES (Isomeric) CC(C)[C@H]1CCC(=C[C@@H]1C=C(CO)C(=O)O[C@@]23CC[C@@H]([C@H]([C@@H]2C(=O)OC3)C=C(CO)C(=O)O)C(C)C)CO
InChI InChI=1S/C29H42O9/c1-16(2)22-6-5-18(12-30)9-19(22)10-21(14-32)27(35)38-29-8-7-23(17(3)4)24(11-20(13-31)26(33)34)25(29)28(36)37-15-29/h9-11,16-17,19,22-25,30-32H,5-8,12-15H2,1-4H3,(H,33,34)/t19-,22-,23-,24-,25-,29-/m1/s1
InChI Key SURXDMKZUNYPPX-JSWYNFOLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H42O9
Molecular Weight 534.60 g/mol
Exact Mass 534.28288291 g/mol
Topological Polar Surface Area (TPSA) 151.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.65
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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3-((3AS,4S,5R,7as)-7a-((2-(hydroxymethyl)-3-((1R,6R)-3-(hydroxymethyl)-6-(propan-2-yl)cyclohex-2-en-1-yl)prop-2-enoyl)oxy)-3-oxo-5-(propan-2-yl)-octahydro-2-benzofuran-4-yl)-2-(hydroxymethyl)prop-2-enoate
3-((3aS,4S,5R,7aS)-7a-(2-(hydroxymethyl)-3-((1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl)prop-2-enoyl)oxy-3-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl)-2-(hydroxymethyl)prop-2-enoic acid
3-[(3aS,4S,5R,7aS)-7a-[2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxy-3-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]-2-(hydroxymethyl)prop-2-enoic acid
3-[(3AS,4S,5R,7as)-7a-{[2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-(propan-2-yl)cyclohex-2-en-1-yl]prop-2-enoyl]oxy}-3-oxo-5-(propan-2-yl)-octahydro-2-benzofuran-4-yl]-2-(hydroxymethyl)prop-2-enoate
RefChem:135276
CHEBI:222821
3-[(3aS,4S,5R,7aS)-7a-[2-(hydroxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxy-3-oxo-5-propan-2-yl-1,3a,4,5,6,7-hexahydro-2-benzouran-4-yl]-2-(hydroxymethyl)prop-2-enoic acid

2D Structure

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2D Structure of Divirensol F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9057 90.57%
Caco-2 - 0.7993 79.93%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8361 83.61%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8822 88.22%
OATP1B3 inhibitior + 0.9094 90.94%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.7091 70.91%
P-glycoprotein inhibitior + 0.7293 72.93%
P-glycoprotein substrate - 0.5160 51.60%
CYP3A4 substrate + 0.6663 66.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9077 90.77%
CYP3A4 inhibition - 0.8618 86.18%
CYP2C9 inhibition - 0.7247 72.47%
CYP2C19 inhibition - 0.8551 85.51%
CYP2D6 inhibition - 0.9206 92.06%
CYP1A2 inhibition - 0.8412 84.12%
CYP2C8 inhibition - 0.6677 66.77%
CYP inhibitory promiscuity - 0.6686 66.86%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5591 55.91%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9218 92.18%
Skin irritation - 0.6151 61.51%
Skin corrosion - 0.9307 93.07%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5956 59.56%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5774 57.74%
skin sensitisation - 0.8795 87.95%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.6000 60.00%
Acute Oral Toxicity (c) III 0.6671 66.71%
Estrogen receptor binding + 0.8084 80.84%
Androgen receptor binding + 0.7078 70.78%
Thyroid receptor binding - 0.5217 52.17%
Glucocorticoid receptor binding + 0.7438 74.38%
Aromatase binding + 0.6014 60.14%
PPAR gamma + 0.6047 60.47%
Honey bee toxicity - 0.7829 78.29%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9555 95.55%

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
CHEMBL230 P35354 Cyclooxygenase-2 97.13% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.02% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.37% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.15% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.37% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.41% 96.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.28% 96.47%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.26% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 88.31% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.75% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.44% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.27% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.91% 97.25%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.67% 97.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.50% 89.00%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 82.97% 92.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.25% 89.34%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.47% 95.89%
CHEMBL5028 O14672 ADAM10 80.02% 97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 145720754
LOTUS LTS0202341
wikiData Q105261341