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[6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-non-1-enyl-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate

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 75099b18-16ec-457c-aa01-82b88960e437
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
IUPAC Name [6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-non-1-enyl-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
SMILES (Canonical) CCCCCCCC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C)C)C=C(C6=O)C)O)O)CO
SMILES (Isomeric) CCCCCCCC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C)C)C=C(C6=O)C)O)O)CO
InChI InChI=1S/C32H44O10/c1-7-8-9-10-11-12-13-14-29-40-26-22-25-28(16-33,39-25)27(36)30(37)21(15-18(4)23(30)35)32(22,42-29)19(5)24(38-20(6)34)31(26,41-29)17(2)3/h13-15,19,21-22,24-27,33,36-37H,2,7-12,16H2,1,3-6H3
InChI Key AVXALIXBAQIOEG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H44O10
Molecular Weight 588.70 g/mol
Exact Mass 588.29344760 g/mol
Topological Polar Surface Area (TPSA) 144.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.63
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-non-1-enyl-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8900 89.00%
Caco-2 - 0.7990 79.90%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7455 74.55%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7919 79.19%
OATP1B3 inhibitior + 0.9266 92.66%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8623 86.23%
P-glycoprotein inhibitior + 0.7303 73.03%
P-glycoprotein substrate + 0.5709 57.09%
CYP3A4 substrate + 0.7024 70.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8862 88.62%
CYP3A4 inhibition - 0.5112 51.12%
CYP2C9 inhibition - 0.6944 69.44%
CYP2C19 inhibition - 0.7846 78.46%
CYP2D6 inhibition - 0.9164 91.64%
CYP1A2 inhibition - 0.7815 78.15%
CYP2C8 inhibition + 0.6850 68.50%
CYP inhibitory promiscuity - 0.8196 81.96%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6185 61.85%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.9160 91.60%
Skin irritation - 0.5874 58.74%
Skin corrosion - 0.9245 92.45%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6795 67.95%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8742 87.42%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.6528 65.28%
Acute Oral Toxicity (c) III 0.4804 48.04%
Estrogen receptor binding + 0.7315 73.15%
Androgen receptor binding + 0.7261 72.61%
Thyroid receptor binding - 0.4879 48.79%
Glucocorticoid receptor binding + 0.6695 66.95%
Aromatase binding + 0.7188 71.88%
PPAR gamma + 0.6348 63.48%
Honey bee toxicity - 0.8128 81.28%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6239 62.39%
Fish aquatic toxicity + 0.9939 99.39%

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 97.62% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.98% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.71% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.94% 86.33%
CHEMBL2581 P07339 Cathepsin D 92.86% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.03% 90.08%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 90.45% 92.32%
CHEMBL2996 Q05655 Protein kinase C delta 90.22% 97.79%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.52% 85.94%
CHEMBL4040 P28482 MAP kinase ERK2 89.51% 83.82%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.08% 96.90%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.15% 94.80%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.23% 91.24%
CHEMBL299 P17252 Protein kinase C alpha 86.39% 98.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.53% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 84.58% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.05% 96.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.99% 93.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.79% 92.08%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.74% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.39% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.35% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.43% 93.56%

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.
Daphne genkwa

Cross-Links

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PubChem 162957762
LOTUS LTS0002989
wikiData Q104919885