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(1S,4E,7S,10E,12E,14R,15S,16S)-7-[(E,2S,7S,8R,9R,10S,11S)-7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-15-hydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-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 4124487d-ad7d-462a-a09d-83f5b0ba34b6
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1S,4E,7S,10E,12E,14R,15S,16S)-7-[(E,2S,7S,8R,9R,10S,11S)-7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-15-hydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one
SMILES (Canonical) CC1C=C(C=C(C(=O)OC(CC=CCCC2C(C1O)O2)C(C)CC=CCC(C(C)C(C(C)C(C)OC)O)O)C)C
SMILES (Isomeric) C[C@@H]1/C=C(/C=C(/C(=O)O[C@@H](C/C=C/CC[C@H]2[C@H]([C@H]1O)O2)[C@@H](C)C/C=C/C[C@@H]([C@@H](C)[C@H]([C@H](C)[C@H](C)OC)O)O)\C)\C
InChI InChI=1S/C33H54O7/c1-20-18-22(3)30(35)32-29(39-32)17-11-9-10-16-28(40-33(37)23(4)19-20)21(2)14-12-13-15-27(34)25(6)31(36)24(5)26(7)38-8/h9-10,12-13,18-19,21-22,24-32,34-36H,11,14-17H2,1-8H3/b10-9+,13-12+,20-18+,23-19+/t21-,22+,24+,25+,26-,27-,28-,29-,30-,31-,32+/m0/s1
InChI Key XRTPVZIXEYDCGY-JSBGINDGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C33H54O7
Molecular Weight 562.80 g/mol
Exact Mass 562.38695406 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 5.30
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,4E,7S,10E,12E,14R,15S,16S)-7-[(E,2S,7S,8R,9R,10S,11S)-7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-15-hydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8172 81.72%
Caco-2 - 0.7969 79.69%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5596 55.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8183 81.83%
OATP1B3 inhibitior + 0.9381 93.81%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8993 89.93%
P-glycoprotein inhibitior + 0.6960 69.60%
P-glycoprotein substrate + 0.5787 57.87%
CYP3A4 substrate + 0.6707 67.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8549 85.49%
CYP3A4 inhibition - 0.7389 73.89%
CYP2C9 inhibition - 0.8658 86.58%
CYP2C19 inhibition - 0.6846 68.46%
CYP2D6 inhibition - 0.9076 90.76%
CYP1A2 inhibition - 0.8175 81.75%
CYP2C8 inhibition + 0.4898 48.98%
CYP inhibitory promiscuity - 0.9417 94.17%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9143 91.43%
Carcinogenicity (trinary) Non-required 0.6439 64.39%
Eye corrosion - 0.9797 97.97%
Eye irritation - 0.9390 93.90%
Skin irritation - 0.6409 64.09%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis + 0.5181 51.81%
Human Ether-a-go-go-Related Gene inhibition - 0.4436 44.36%
Micronuclear - 0.7100 71.00%
Hepatotoxicity + 0.5354 53.54%
skin sensitisation - 0.8085 80.85%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.6723 67.23%
Acute Oral Toxicity (c) III 0.4199 41.99%
Estrogen receptor binding + 0.6750 67.50%
Androgen receptor binding + 0.5505 55.05%
Thyroid receptor binding - 0.5187 51.87%
Glucocorticoid receptor binding + 0.6366 63.66%
Aromatase binding + 0.5376 53.76%
PPAR gamma + 0.5829 58.29%
Honey bee toxicity - 0.7281 72.81%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8331 83.31%

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 95.87% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.89% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.34% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.24% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.59% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 89.73% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.62% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.59% 89.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.39% 90.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.27% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 86.77% 94.75%
CHEMBL4208 P20618 Proteasome component C5 85.26% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.00% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.93% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.35% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.83% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.01% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.72% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.41% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.26% 90.71%

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 163191407
LOTUS LTS0067173
wikiData Q105340755