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(9Z,13E)-5-[3-[(Z)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl]-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one

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 e793c481-7679-46f1-911f-25604a081f79
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (9Z,13E)-5-[3-[(Z)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl]-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one
SMILES (Canonical) CC1CCC=CC(CC=CC2C(C(C(C(O2)(C(C(=O)OC1C3(C(O3)C(=CC(C)C(C(C)CO)O)C)C)C)O)O)O)CC(C)C)O
SMILES (Isomeric) CC1CC/C=C\C(C/C=C/C2C(C(C(C(O2)(C(C(=O)OC1C3(C(O3)/C(=C\C(C)C(C(C)CO)O)/C)C)C)O)O)O)CC(C)C)O
InChI InChI=1S/C35H58O10/c1-19(2)16-26-27-15-11-14-25(37)13-10-9-12-20(3)31(43-33(41)24(7)35(42,44-27)30(40)29(26)39)34(8)32(45-34)22(5)17-21(4)28(38)23(6)18-36/h10-11,13,15,17,19-21,23-32,36-40,42H,9,12,14,16,18H2,1-8H3/b13-10-,15-11+,22-17-
InChI Key UDFWIRULYBTDOH-CWVWTFCLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H58O10
Molecular Weight 638.80 g/mol
Exact Mass 638.40299804 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.03
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (9Z,13E)-5-[3-[(Z)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl]-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7525 75.25%
Caco-2 - 0.8432 84.32%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7821 78.21%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8462 84.62%
OATP1B3 inhibitior + 0.8747 87.47%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.7276 72.76%
BSEP inhibitior - 0.4570 45.70%
P-glycoprotein inhibitior + 0.6971 69.71%
P-glycoprotein substrate + 0.7267 72.67%
CYP3A4 substrate + 0.7058 70.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8806 88.06%
CYP3A4 inhibition - 0.8444 84.44%
CYP2C9 inhibition - 0.8016 80.16%
CYP2C19 inhibition - 0.8706 87.06%
CYP2D6 inhibition - 0.9335 93.35%
CYP1A2 inhibition - 0.8655 86.55%
CYP2C8 inhibition + 0.5220 52.20%
CYP inhibitory promiscuity - 0.9709 97.09%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6614 66.14%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9299 92.99%
Skin irritation - 0.6547 65.47%
Skin corrosion - 0.9366 93.66%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6975 69.75%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5799 57.99%
skin sensitisation - 0.8250 82.50%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.6504 65.04%
Acute Oral Toxicity (c) III 0.5218 52.18%
Estrogen receptor binding + 0.7091 70.91%
Androgen receptor binding + 0.6958 69.58%
Thyroid receptor binding + 0.5331 53.31%
Glucocorticoid receptor binding + 0.6722 67.22%
Aromatase binding + 0.6165 61.65%
PPAR gamma + 0.6898 68.98%
Honey bee toxicity - 0.7492 74.92%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.8017 80.17%

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 98.60% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 97.78% 89.63%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.61% 85.14%
CHEMBL2581 P07339 Cathepsin D 94.25% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 94.13% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.04% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.45% 89.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 91.26% 89.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.83% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.67% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.70% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.63% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 86.71% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.33% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.14% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.11% 95.56%
CHEMBL3837 P07711 Cathepsin L 85.68% 96.61%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.30% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.86% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.93% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.09% 91.07%
CHEMBL221 P23219 Cyclooxygenase-1 82.85% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 81.64% 94.73%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.76% 83.10%

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 101592391
LOTUS LTS0114716
wikiData Q105270339