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[6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nona-1,3-dienyl-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] 3-phenylprop-2-enoate

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 eb55d3c9-88c8-4f12-90b7-fe19afe438e9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
IUPAC Name [6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nona-1,3-dienyl-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] 3-phenylprop-2-enoate
SMILES (Canonical) CCCCCC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C=CC7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO
SMILES (Isomeric) CCCCCC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C=CC7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO
InChI InChI=1S/C39H46O10/c1-6-7-8-9-10-11-15-20-36-47-33-29-32-35(22-40,46-32)34(43)37(44)27(21-24(4)30(37)42)39(29,49-36)25(5)31(38(33,48-36)23(2)3)45-28(41)19-18-26-16-13-12-14-17-26/h10-21,25,27,29,31-34,40,43-44H,2,6-9,22H2,1,3-5H3
InChI Key PGWFWMDCOBABRO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H46O10
Molecular Weight 674.80 g/mol
Exact Mass 674.30909766 g/mol
Topological Polar Surface Area (TPSA) 144.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 4.10
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 11

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-nona-1,3-dienyl-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] 3-phenylprop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8970 89.70%
Caco-2 - 0.8374 83.74%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7033 70.33%
OATP2B1 inhibitior - 0.7156 71.56%
OATP1B1 inhibitior + 0.7854 78.54%
OATP1B3 inhibitior + 0.9207 92.07%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9663 96.63%
P-glycoprotein inhibitior + 0.7858 78.58%
P-glycoprotein substrate + 0.6736 67.36%
CYP3A4 substrate + 0.7180 71.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8773 87.73%
CYP3A4 inhibition + 0.6654 66.54%
CYP2C9 inhibition - 0.6720 67.20%
CYP2C19 inhibition - 0.7414 74.14%
CYP2D6 inhibition - 0.9031 90.31%
CYP1A2 inhibition - 0.7407 74.07%
CYP2C8 inhibition + 0.8376 83.76%
CYP inhibitory promiscuity - 0.6746 67.46%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5898 58.98%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.9132 91.32%
Skin irritation - 0.6361 63.61%
Skin corrosion - 0.9211 92.11%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8103 81.03%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8580 85.80%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.4789 47.89%
Acute Oral Toxicity (c) III 0.5390 53.90%
Estrogen receptor binding + 0.7808 78.08%
Androgen receptor binding + 0.7594 75.94%
Thyroid receptor binding + 0.6422 64.22%
Glucocorticoid receptor binding + 0.7309 73.09%
Aromatase binding + 0.6073 60.73%
PPAR gamma + 0.6947 69.47%
Honey bee toxicity - 0.7819 78.19%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5248 52.48%
Fish aquatic toxicity + 0.9950 99.50%

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 98.79% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.31% 86.33%
CHEMBL4040 P28482 MAP kinase ERK2 97.07% 83.82%
CHEMBL2581 P07339 Cathepsin D 97.03% 98.95%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 96.94% 94.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.68% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 94.25% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.07% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.65% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 91.10% 97.79%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.03% 85.94%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.83% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 87.11% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.10% 96.47%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.09% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.58% 89.00%
CHEMBL5028 O14672 ADAM10 85.43% 97.50%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.61% 91.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.32% 93.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.23% 94.08%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 83.89% 92.32%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.21% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.58% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.57% 96.90%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.33% 92.08%

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 odora

Cross-Links

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PubChem 162950540
LOTUS LTS0110907
wikiData Q105208747