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(3S,5S,6S,7S)-3-[(3S,5S)-5-[(3S,4S,6R)-3,4-diethyl-6-methyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl]-3,5-dimethyloxolan-2-yl]-7-[(3S,4R,5R,6S)-5-ethyl-4,6-dihydroxy-3,6-dimethyloxan-2-yl]-6-hydroxy-5-methyloctan-4-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 4095db5a-920a-4e1b-8ddb-6a8852ef9df9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name (3S,5S,6S,7S)-3-[(3S,5S)-5-[(3S,4S,6R)-3,4-diethyl-6-methyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl]-3,5-dimethyloxolan-2-yl]-7-[(3S,4R,5R,6S)-5-ethyl-4,6-dihydroxy-3,6-dimethyloxan-2-yl]-6-hydroxy-5-methyloctan-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H60O8/c1-12-23(27(36)20(7)26(35)21(8)30-22(9)28(37)24(13-2)32(11,38)41-30)29-18(5)16-31(10,40-29)34-19(6)17-33(15-4,42-34)25(14-3)39-34/h18-26,28-30,35,37-38H,12-17H2,1-11H3/t18-,19+,20-,21-,22-,23+,24+,25-,26+,28+,29?,30?,31-,32-,33-,34?/m0/s1
InChI Key IVNOVETYABPCDY-JQPCEQEWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H60O8
Molecular Weight 596.80 g/mol
Exact Mass 596.42881887 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.24
H-Bond Acceptor 8
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 (3S,5S,6S,7S)-3-[(3S,5S)-5-[(3S,4S,6R)-3,4-diethyl-6-methyl-2,7-dioxabicyclo[2.2.1]heptan-1-yl]-3,5-dimethyloxolan-2-yl]-7-[(3S,4R,5R,6S)-5-ethyl-4,6-dihydroxy-3,6-dimethyloxan-2-yl]-6-hydroxy-5-methyloctan-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9244 92.44%
Caco-2 - 0.8183 81.83%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6673 66.73%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8368 83.68%
OATP1B3 inhibitior + 0.8384 83.84%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.4604 46.04%
P-glycoprotein inhibitior + 0.7236 72.36%
P-glycoprotein substrate + 0.6072 60.72%
CYP3A4 substrate + 0.6497 64.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8476 84.76%
CYP3A4 inhibition - 0.7966 79.66%
CYP2C9 inhibition - 0.8643 86.43%
CYP2C19 inhibition - 0.8562 85.62%
CYP2D6 inhibition - 0.9582 95.82%
CYP1A2 inhibition - 0.9177 91.77%
CYP2C8 inhibition + 0.5873 58.73%
CYP inhibitory promiscuity - 0.8984 89.84%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6135 61.35%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9174 91.74%
Skin irritation - 0.6683 66.83%
Skin corrosion - 0.9209 92.09%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5147 51.47%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.5623 56.23%
skin sensitisation - 0.8614 86.14%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.9132 91.32%
Acute Oral Toxicity (c) I 0.4417 44.17%
Estrogen receptor binding + 0.6562 65.62%
Androgen receptor binding + 0.7190 71.90%
Thyroid receptor binding - 0.5599 55.99%
Glucocorticoid receptor binding + 0.6546 65.46%
Aromatase binding + 0.6703 67.03%
PPAR gamma + 0.6351 63.51%
Honey bee toxicity - 0.7216 72.16%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9636 96.36%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.62% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.26% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.11% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.08% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 94.74% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.21% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.12% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.02% 96.77%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.58% 96.47%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.50% 91.07%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.27% 98.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.23% 95.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.06% 96.21%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 86.75% 97.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.13% 93.56%
CHEMBL230 P35354 Cyclooxygenase-2 85.82% 89.63%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.06% 89.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.65% 95.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.90% 96.95%
CHEMBL2514 O95665 Neurotensin receptor 2 82.84% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.76% 91.19%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.78% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.20% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.82% 89.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.70% 96.61%

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 162843528
LOTUS LTS0245880
wikiData Q105121151