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(1S,6S,10S,12S,13R,18S,19R,22S)-3,13,16,18-tetrahydroxy-22-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-12,19-dimethyl-7,11,20-trioxahexacyclo[16.2.2.16,10.02,17.04,15.06,13]tricosa-2(17),3,15-triene-5,8,14-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 47c3d00a-d973-4410-9d77-b1d7401c0e6a
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name (1S,6S,10S,12S,13R,18S,19R,22S)-3,13,16,18-tetrahydroxy-22-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-12,19-dimethyl-7,11,20-trioxahexacyclo[16.2.2.16,10.02,17.04,15.06,13]tricosa-2(17),3,15-triene-5,8,14-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H32O13/c1-9-13(29)4-5-17(37-9)40-15-7-14-18-21(27(15,35)10(2)39-14)23(32)20-19(22(18)31)24(33)26-8-12(6-16(30)41-26)38-11(3)28(26,36)25(20)34/h9-15,17,29,31-32,35-36H,4-8H2,1-3H3/t9-,10+,11-,12+,13+,14-,15-,17+,26+,27-,28-/m0/s1
InChI Key OICAJLIOAMCHNL-MCZPZZLOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H32O13
Molecular Weight 576.50 g/mol
Exact Mass 576.18429107 g/mol
Topological Polar Surface Area (TPSA) 199.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 0.39
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,6S,10S,12S,13R,18S,19R,22S)-3,13,16,18-tetrahydroxy-22-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-12,19-dimethyl-7,11,20-trioxahexacyclo[16.2.2.16,10.02,17.04,15.06,13]tricosa-2(17),3,15-triene-5,8,14-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8328 83.28%
Caco-2 - 0.8023 80.23%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6123 61.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8283 82.83%
OATP1B3 inhibitior + 0.8211 82.11%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior - 0.7098 70.98%
P-glycoprotein inhibitior - 0.4398 43.98%
P-glycoprotein substrate + 0.6543 65.43%
CYP3A4 substrate + 0.7102 71.02%
CYP2C9 substrate - 0.8075 80.75%
CYP2D6 substrate - 0.8746 87.46%
CYP3A4 inhibition - 0.9397 93.97%
CYP2C9 inhibition - 0.9453 94.53%
CYP2C19 inhibition - 0.9392 93.92%
CYP2D6 inhibition - 0.9473 94.73%
CYP1A2 inhibition - 0.6359 63.59%
CYP2C8 inhibition + 0.6277 62.77%
CYP inhibitory promiscuity - 0.9725 97.25%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6431 64.31%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9194 91.94%
Skin irritation - 0.6702 67.02%
Skin corrosion - 0.8961 89.61%
Ames mutagenesis + 0.5272 52.72%
Human Ether-a-go-go-Related Gene inhibition - 0.5912 59.12%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5455 54.55%
skin sensitisation - 0.8894 88.94%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.5960 59.60%
Acute Oral Toxicity (c) III 0.3997 39.97%
Estrogen receptor binding + 0.7722 77.22%
Androgen receptor binding + 0.7352 73.52%
Thyroid receptor binding - 0.5856 58.56%
Glucocorticoid receptor binding + 0.7529 75.29%
Aromatase binding + 0.6657 66.57%
PPAR gamma + 0.6333 63.33%
Honey bee toxicity - 0.7741 77.41%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.9074 90.74%

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 97.33% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.96% 97.09%
CHEMBL2581 P07339 Cathepsin D 96.45% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.98% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.87% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.41% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.16% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.36% 92.94%
CHEMBL4040 P28482 MAP kinase ERK2 89.76% 83.82%
CHEMBL299 P17252 Protein kinase C alpha 88.44% 98.03%
CHEMBL4208 P20618 Proteasome component C5 88.43% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.42% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.36% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.20% 94.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.09% 93.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.04% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.02% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.44% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 84.41% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.37% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.55% 96.21%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.77% 96.38%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.62% 85.11%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.61% 82.38%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.45% 95.58%

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 163018032
LOTUS LTS0093022
wikiData Q105192434