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(1S,3R,7R,10S,12S,13R,15S,17S,18R,21R,22S,23R,25S,29S)-12,18,23-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone

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 fd3aba65-b843-428b-b1f1-5fac3ae030ee
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name (1S,3R,7R,10S,12S,13R,15S,17S,18R,21R,22S,23R,25S,29S)-12,18,23-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone
SMILES (Canonical) CC1(C2CC(C3C(=O)C45C6C(C7C(O4)C(C(=O)O7)(C)O)C(C(=O)C6(CCC3(O5)CC28C(O1)CC(=O)O8)C)(C)O)O)C
SMILES (Isomeric) C[C@]12CC[C@]34C[C@@]56[C@@H](C[C@@H]([C@H]3C(=O)[C@]7([C@H]1[C@@H]([C@@H]8[C@H](O7)[C@@](C(=O)O8)(C)O)[C@@](C2=O)(C)O)O4)O)C(O[C@@H]5CC(=O)O6)(C)C
InChI InChI=1S/C29H36O12/c1-23(2)12-8-11(30)15-19(32)29-18-16(17-20(40-29)26(5,36)22(34)37-17)25(4,35)21(33)24(18,3)6-7-27(15,41-29)10-28(12)13(38-23)9-14(31)39-28/h11-13,15-18,20,30,35-36H,6-10H2,1-5H3/t11-,12-,13+,15-,16+,17+,18-,20-,24-,25+,26+,27-,28+,29-/m0/s1
InChI Key YMTDGVZPUJIFOG-YPQFTLRRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H36O12
Molecular Weight 576.60 g/mol
Exact Mass 576.22067658 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -0.29
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3R,7R,10S,12S,13R,15S,17S,18R,21R,22S,23R,25S,29S)-12,18,23-trihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8935 89.35%
Caco-2 - 0.7920 79.20%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7261 72.61%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8357 83.57%
OATP1B3 inhibitior + 0.9260 92.60%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7828 78.28%
P-glycoprotein inhibitior + 0.6477 64.77%
P-glycoprotein substrate + 0.6066 60.66%
CYP3A4 substrate + 0.7025 70.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8692 86.92%
CYP3A4 inhibition - 0.8788 87.88%
CYP2C9 inhibition - 0.9127 91.27%
CYP2C19 inhibition - 0.9082 90.82%
CYP2D6 inhibition - 0.9628 96.28%
CYP1A2 inhibition - 0.7900 79.00%
CYP2C8 inhibition + 0.6290 62.90%
CYP inhibitory promiscuity - 0.9907 99.07%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5861 58.61%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.8969 89.69%
Skin irritation - 0.5179 51.79%
Skin corrosion - 0.7850 78.50%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6103 61.03%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.5582 55.82%
skin sensitisation - 0.8555 85.55%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.6872 68.72%
Acute Oral Toxicity (c) I 0.3790 37.90%
Estrogen receptor binding + 0.7686 76.86%
Androgen receptor binding + 0.7506 75.06%
Thyroid receptor binding + 0.5713 57.13%
Glucocorticoid receptor binding + 0.7082 70.82%
Aromatase binding + 0.7482 74.82%
PPAR gamma + 0.6814 68.14%
Honey bee toxicity - 0.7070 70.70%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6483 64.83%
Fish aquatic toxicity + 0.9089 90.89%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.81% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.67% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.83% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.08% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.79% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.19% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.00% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 86.27% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.11% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.63% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.60% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.40% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.70% 97.14%
CHEMBL299 P17252 Protein kinase C alpha 82.81% 98.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.33% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.27% 91.19%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.99% 97.28%

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.
Schisandra lancifolia

Cross-Links

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PubChem 46830763
LOTUS LTS0263733
wikiData Q105350722