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[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-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] (2E,4E,6Z)-deca-2,4,6-trienoate

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 599b078c-32ca-4ec9-b70b-6dbfcd7f0f99
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
IUPAC Name [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-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] (2E,4E,6Z)-deca-2,4,6-trienoate
SMILES (Canonical) CCCC=CC=CC=CC(=O)OC1C(C23C4C=C(C(=O)C4(C(C5(C(C2C6C1(OC(O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C
SMILES (Isomeric) CCC/C=C\C=C\C=C\C(=O)O[C@@H]1[C@H]([C@]23[C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]2[C@@H]6[C@]1(O[C@@](O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C
InChI InChI=1S/C37H42O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-19,23,25,27,29-32,38,41-42H,2,6-7,20H2,1,3-5H3/b9-8-,11-10+,18-15+/t23-,25-,27+,29-,30+,31-,32-,33+,34-,35+,36+,37-/m1/s1
InChI Key NEIGQRKMHFDLTK-WJPTZTOHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H42O10
Molecular Weight 646.70 g/mol
Exact Mass 646.27779753 g/mol
Topological Polar Surface Area (TPSA) 144.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.32
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-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] (2E,4E,6Z)-deca-2,4,6-trienoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8755 87.55%
Caco-2 - 0.8298 82.98%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7166 71.66%
OATP2B1 inhibitior - 0.8583 85.83%
OATP1B1 inhibitior + 0.8077 80.77%
OATP1B3 inhibitior + 0.9134 91.34%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8824 88.24%
P-glycoprotein inhibitior + 0.7927 79.27%
P-glycoprotein substrate + 0.6191 61.91%
CYP3A4 substrate + 0.7031 70.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8773 87.73%
CYP3A4 inhibition + 0.5508 55.08%
CYP2C9 inhibition - 0.7023 70.23%
CYP2C19 inhibition - 0.7516 75.16%
CYP2D6 inhibition - 0.9013 90.13%
CYP1A2 inhibition - 0.7748 77.48%
CYP2C8 inhibition + 0.7436 74.36%
CYP inhibitory promiscuity - 0.6005 60.05%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5836 58.36%
Eye corrosion - 0.9823 98.23%
Eye irritation - 0.9076 90.76%
Skin irritation - 0.7129 71.29%
Skin corrosion - 0.9232 92.32%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8413 84.13%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8359 83.59%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.7340 73.40%
Acute Oral Toxicity (c) III 0.4594 45.94%
Estrogen receptor binding + 0.7482 74.82%
Androgen receptor binding + 0.7345 73.45%
Thyroid receptor binding + 0.6627 66.27%
Glucocorticoid receptor binding + 0.6981 69.81%
Aromatase binding + 0.6009 60.09%
PPAR gamma + 0.6802 68.02%
Honey bee toxicity - 0.7587 75.87%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9813 98.13%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.87% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.68% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.17% 86.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.92% 94.62%
CHEMBL2581 P07339 Cathepsin D 94.35% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.18% 96.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.78% 94.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.69% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.70% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.14% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 86.87% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 85.10% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.46% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.73% 99.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.73% 83.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.10% 92.32%

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 163195074
LOTUS LTS0183486
wikiData Q105177952