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(3E,5E,7E,9E,11E,17E)-19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-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 427eba66-4520-4dbf-840b-b0e514fe2bc6
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (3E,5E,7E,9E,11E,17E)-19,21,23,25,27,29,31,33,35-nonahydroxy-12,16-dimethyl-15-propan-2-yl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one
SMILES (Canonical) CC1C=CC(CC(CC(CC(CC(CC(CC(CC2(CC(CC(O2)CC=CC=CC=CC=CC=C(C(=O)OC1C(C)C)C)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1/C=C/C(CC(CC(CC(CC(CC(CC(CC2(CC(CC(O2)C/C=C/C=C/C=C/C=C/C=C(/C(=O)OC1C(C)C)\C)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C40H64O12/c1-26(2)38-27(3)15-16-29(41)17-30(42)18-31(43)19-32(44)20-33(45)21-34(46)22-35(47)24-40(50)25-36(48)23-37(52-40)14-12-10-8-6-5-7-9-11-13-28(4)39(49)51-38/h5-13,15-16,26-27,29-38,41-48,50H,14,17-25H2,1-4H3/b7-5+,8-6+,11-9+,12-10+,16-15+,28-13+
InChI Key VMVYYIRRFSRPER-FQBUSHQXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H64O12
Molecular Weight 736.90 g/mol
Exact Mass 736.43977747 g/mol
Topological Polar Surface Area (TPSA) 218.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 2.81
H-Bond Acceptor 12
H-Bond Donor 9
Rotatable Bonds 1

Synonyms

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(3E,5E,7E,9E,11E,17E)-19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one

2D Structure

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2D Structure of (3E,5E,7E,9E,11E,17E)-19,21,23,25,27,29,31,33,35-nonahydroxy-15-isopropyl-12,16-dimethyl-14,37-dioxabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,17-hexaen-13-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7489 74.89%
Caco-2 - 0.8612 86.12%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7106 71.06%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.8763 87.63%
OATP1B3 inhibitior + 0.9578 95.78%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9796 97.96%
P-glycoprotein inhibitior + 0.6945 69.45%
P-glycoprotein substrate - 0.5641 56.41%
CYP3A4 substrate + 0.6700 67.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8777 87.77%
CYP3A4 inhibition - 0.8558 85.58%
CYP2C9 inhibition - 0.9086 90.86%
CYP2C19 inhibition - 0.8641 86.41%
CYP2D6 inhibition - 0.9384 93.84%
CYP1A2 inhibition - 0.9487 94.87%
CYP2C8 inhibition - 0.6070 60.70%
CYP inhibitory promiscuity - 0.9446 94.46%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9025 90.25%
Carcinogenicity (trinary) Non-required 0.5398 53.98%
Eye corrosion - 0.9728 97.28%
Eye irritation - 0.9172 91.72%
Skin irritation - 0.5299 52.99%
Skin corrosion - 0.9262 92.62%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8826 88.26%
Micronuclear - 0.5500 55.00%
Hepatotoxicity + 0.5889 58.89%
skin sensitisation - 0.7325 73.25%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.7081 70.81%
Acute Oral Toxicity (c) III 0.4759 47.59%
Estrogen receptor binding + 0.7934 79.34%
Androgen receptor binding - 0.5227 52.27%
Thyroid receptor binding + 0.5631 56.31%
Glucocorticoid receptor binding + 0.7007 70.07%
Aromatase binding - 0.5180 51.80%
PPAR gamma + 0.6949 69.49%
Honey bee toxicity - 0.6329 63.29%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.6876 68.76%

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 97.87% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.02% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 90.19% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.03% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.01% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.62% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.49% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.31% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.57% 94.45%
CHEMBL2581 P07339 Cathepsin D 87.52% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.56% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.48% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.44% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 85.35% 94.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.51% 99.15%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 84.23% 92.67%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.10% 97.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.68% 97.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.45% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.04% 93.56%

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 9853434
LOTUS LTS0026534
wikiData Q105289338