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(7S,11S,13S,20R)-3,17,19-trihydroxy-23-(5-hydroxy-6-methyloxan-2-yl)oxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione

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 51dde1f7-a849-44d8-9c66-a9eafae6b234
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name (7S,11S,13S,20R)-3,17,19-trihydroxy-23-(5-hydroxy-6-methyloxan-2-yl)oxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H30O12/c1-8-11(29)4-5-16(37-8)39-14-6-12-18-22(28(14,35)10(3)38-12)26(34)20-19(24(18)32)25(33)21-17(23(20)31)9(2)36-13-7-15(30)40-27(13)21/h8-14,16,27,29,32,34-35H,4-7H2,1-3H3/t8?,9-,10+,11?,12?,13-,14?,16?,27+,28?/m0/s1
InChI Key HLNZYALGGXMQQC-WFDKWETCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H30O12
Molecular Weight 558.50 g/mol
Exact Mass 558.17372639 g/mol
Topological Polar Surface Area (TPSA) 178.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 1.20
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7S,11S,13S,20R)-3,17,19-trihydroxy-23-(5-hydroxy-6-methyloxan-2-yl)oxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9689 96.89%
Caco-2 - 0.7848 78.48%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7346 73.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8534 85.34%
OATP1B3 inhibitior - 0.2206 22.06%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7821 78.21%
BSEP inhibitior - 0.7051 70.51%
P-glycoprotein inhibitior - 0.4465 44.65%
P-glycoprotein substrate - 0.5708 57.08%
CYP3A4 substrate + 0.6956 69.56%
CYP2C9 substrate - 0.8101 81.01%
CYP2D6 substrate - 0.8868 88.68%
CYP3A4 inhibition - 0.8605 86.05%
CYP2C9 inhibition - 0.7617 76.17%
CYP2C19 inhibition - 0.8446 84.46%
CYP2D6 inhibition - 0.8880 88.80%
CYP1A2 inhibition - 0.5927 59.27%
CYP2C8 inhibition + 0.4944 49.44%
CYP inhibitory promiscuity - 0.7937 79.37%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Danger 0.4849 48.49%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9049 90.49%
Skin irritation - 0.5990 59.90%
Skin corrosion - 0.9045 90.45%
Ames mutagenesis + 0.5818 58.18%
Human Ether-a-go-go-Related Gene inhibition - 0.5320 53.20%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8213 82.13%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.4771 47.71%
Acute Oral Toxicity (c) I 0.4526 45.26%
Estrogen receptor binding + 0.7708 77.08%
Androgen receptor binding + 0.6847 68.47%
Thyroid receptor binding - 0.6698 66.98%
Glucocorticoid receptor binding + 0.7775 77.75%
Aromatase binding + 0.5920 59.20%
PPAR gamma + 0.6450 64.50%
Honey bee toxicity - 0.8027 80.27%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9798 97.98%

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
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.76% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.07% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.94% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.55% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.82% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.28% 95.56%
CHEMBL299 P17252 Protein kinase C alpha 92.16% 98.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.93% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.82% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.13% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.16% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.00% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.45% 97.14%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.56% 82.38%
CHEMBL2996 Q05655 Protein kinase C delta 86.29% 97.79%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.19% 96.21%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.48% 96.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.26% 93.56%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.10% 96.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.04% 83.10%
CHEMBL340 P08684 Cytochrome P450 3A4 80.26% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.11% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.03% 97.25%

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 138319140
LOTUS LTS0013748
wikiData Q105212571