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methyl (E)-3-[(1S,2R,4S,7S,8S,11R,12S,16S,17R,18S)-17,18-diacetyloxy-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]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 31f81c2b-10bd-4ba9-8327-abc17dc9f83b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
IUPAC Name methyl (E)-3-[(1S,2R,4S,7S,8S,11R,12S,16S,17R,18S)-17,18-diacetyloxy-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]prop-2-enoate
SMILES (Canonical) CC(=O)OC1C2C(OCC2(C3CCC4(C(OC(=O)C5C4(C3(C1OC(=O)C)C)O5)C6=COC=C6)C)C=CC(=O)OC)(C)C
SMILES (Isomeric) CC(=O)O[C@@H]1[C@@H]2[C@@](COC2(C)C)([C@H]3CC[C@]4([C@@H](OC(=O)[C@@H]5[C@@]4([C@@]3([C@@H]1OC(=O)C)C)O5)C6=COC=C6)C)/C=C/C(=O)OC
InChI InChI=1S/C31H38O11/c1-16(32)39-21-22-27(3,4)38-15-30(22,12-9-20(34)36-7)19-8-11-28(5)23(18-10-13-37-14-18)41-26(35)25-31(28,42-25)29(19,6)24(21)40-17(2)33/h9-10,12-14,19,21-25H,8,11,15H2,1-7H3/b12-9+/t19-,21+,22-,23-,24+,25+,28-,29-,30-,31+/m0/s1
InChI Key DJFLHRMMRIDIKR-MVSUHLPPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H38O11
Molecular Weight 586.60 g/mol
Exact Mass 586.24141202 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.46
H-Bond Acceptor 11
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (E)-3-[(1S,2R,4S,7S,8S,11R,12S,16S,17R,18S)-17,18-diacetyloxy-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]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 + 0.9815 98.15%
Caco-2 - 0.7478 74.78%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7811 78.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.4060 40.60%
OATP1B3 inhibitior + 0.9090 90.90%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9759 97.59%
P-glycoprotein inhibitior + 0.8731 87.31%
P-glycoprotein substrate + 0.5384 53.84%
CYP3A4 substrate + 0.7079 70.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8772 87.72%
CYP3A4 inhibition + 0.7603 76.03%
CYP2C9 inhibition - 0.6995 69.95%
CYP2C19 inhibition - 0.7065 70.65%
CYP2D6 inhibition - 0.8983 89.83%
CYP1A2 inhibition - 0.7852 78.52%
CYP2C8 inhibition + 0.7540 75.40%
CYP inhibitory promiscuity - 0.7480 74.80%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5685 56.85%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.8673 86.73%
Skin irritation - 0.7588 75.88%
Skin corrosion - 0.9356 93.56%
Ames mutagenesis - 0.6319 63.19%
Human Ether-a-go-go-Related Gene inhibition + 0.8006 80.06%
Micronuclear - 0.5900 59.00%
Hepatotoxicity - 0.5981 59.81%
skin sensitisation - 0.8289 82.89%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.5614 56.14%
Acute Oral Toxicity (c) I 0.3984 39.84%
Estrogen receptor binding + 0.8452 84.52%
Androgen receptor binding + 0.7628 76.28%
Thyroid receptor binding + 0.6534 65.34%
Glucocorticoid receptor binding + 0.8251 82.51%
Aromatase binding + 0.7262 72.62%
PPAR gamma + 0.7909 79.09%
Honey bee toxicity - 0.7663 76.63%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9965 99.65%

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 99.02% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.99% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.67% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.10% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 86.76% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.38% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.06% 89.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.06% 82.69%
CHEMBL4040 P28482 MAP kinase ERK2 84.72% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.35% 85.14%
CHEMBL2581 P07339 Cathepsin D 84.02% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.91% 92.62%
CHEMBL1937 Q92769 Histone deacetylase 2 83.87% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.64% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.52% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.27% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.14% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.10% 94.00%
CHEMBL5028 O14672 ADAM10 81.81% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.71% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.07% 97.14%
CHEMBL5255 O00206 Toll-like receptor 4 80.72% 92.50%

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.
Atalantia buxifolia
Citrus × aurantium

Cross-Links

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PubChem 10579219
NPASS NPC11201
LOTUS LTS0108687
wikiData Q104982106