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[(2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-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] (E)-3-(4-hydroxyphenyl)prop-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 14a6834b-9adc-418d-b658-1ac339bae5cc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
IUPAC Name [(2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-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] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H50O11/c1-6-7-8-9-10-11-12-19-36-48-33-29-32-35(21-40,47-32)34(44)37(45)27(20-23(4)30(37)43)39(29,50-36)24(5)31(38(33,49-36)22(2)3)46-28(42)18-15-25-13-16-26(41)17-14-25/h13-18,20,24,27,29,31-34,40-41,44-45H,2,6-12,19,21H2,1,3-5H3/b18-15+/t24-,27-,29+,31-,32+,33-,34-,35+,36?,37-,38+,39?/m1/s1
InChI Key ISJKPVSGUKXWTP-IKHOAUTRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H50O11
Molecular Weight 694.80 g/mol
Exact Mass 694.33531241 g/mol
Topological Polar Surface Area (TPSA) 165.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 4.26
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-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] (E)-3-(4-hydroxyphenyl)prop-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 + 0.9241 92.41%
Caco-2 - 0.8456 84.56%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7443 74.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8083 80.83%
OATP1B3 inhibitior + 0.9017 90.17%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9734 97.34%
P-glycoprotein inhibitior + 0.7597 75.97%
P-glycoprotein substrate + 0.6982 69.82%
CYP3A4 substrate + 0.7205 72.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8730 87.30%
CYP3A4 inhibition + 0.6600 66.00%
CYP2C9 inhibition - 0.6684 66.84%
CYP2C19 inhibition - 0.7155 71.55%
CYP2D6 inhibition - 0.9019 90.19%
CYP1A2 inhibition - 0.7057 70.57%
CYP2C8 inhibition + 0.8288 82.88%
CYP inhibitory promiscuity - 0.7226 72.26%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6004 60.04%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.9161 91.61%
Skin irritation - 0.6482 64.82%
Skin corrosion - 0.9259 92.59%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8249 82.49%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.5342 53.42%
skin sensitisation - 0.8596 85.96%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.6774 67.74%
Acute Oral Toxicity (c) III 0.4118 41.18%
Estrogen receptor binding + 0.8087 80.87%
Androgen receptor binding + 0.7670 76.70%
Thyroid receptor binding + 0.5571 55.71%
Glucocorticoid receptor binding + 0.7167 71.67%
Aromatase binding + 0.6492 64.92%
PPAR gamma + 0.7278 72.78%
Honey bee toxicity - 0.7686 76.86%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5944 59.44%
Fish aquatic toxicity + 1.0000 100.00%

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 99.15% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.00% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.79% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 97.17% 97.79%
CHEMBL2581 P07339 Cathepsin D 96.53% 98.95%
CHEMBL299 P17252 Protein kinase C alpha 96.11% 98.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.18% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.14% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.92% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.10% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 86.23% 94.73%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.21% 90.93%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.84% 96.90%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.35% 91.71%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.32% 94.80%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.16% 92.32%
CHEMBL1951 P21397 Monoamine oxidase A 84.11% 91.49%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.45% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.22% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.77% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.17% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.55% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.21% 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.
Thymelaea hirsuta

Cross-Links

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PubChem 101477053
LOTUS LTS0174367
wikiData Q105119585