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(1S,17R,20S,21S,30S)-5,9,20,25,30-pentahydroxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8(13),9,11,15,18,24(29),25,27-decaene-7,14,23-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 d39b2aad-b2cf-4a0f-b662-73766cb7ce19
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name (1S,17R,20S,21S,30S)-5,9,20,25,30-pentahydroxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8(13),9,11,15,18,24(29),25,27-decaene-7,14,23-trione
SMILES (Canonical) CC1=CC2=C(C(=C1)O)C(=O)OC3C(C=CC4C3(C2O)CC5=CC(=C6C(=C45)C(=O)C7=C(C6=O)C(=CC=C7)O)O)O
SMILES (Isomeric) CC1=CC2=C(C(=C1)O)C(=O)O[C@@H]3[C@H](C=C[C@H]4[C@]3([C@H]2O)CC5=CC(=C6C(=C45)C(=O)C7=C(C6=O)C(=CC=C7)O)O)O
InChI InChI=1S/C30H22O9/c1-11-7-14-22(18(33)8-11)29(38)39-28-17(32)6-5-15-20-12(10-30(15,28)27(14)37)9-19(34)23-24(20)25(35)13-3-2-4-16(31)21(13)26(23)36/h2-9,15,17,27-28,31-34,37H,10H2,1H3/t15-,17+,27+,28-,30+/m1/s1
InChI Key MIKZOUDYDHOEBX-PXUZYFJJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H22O9
Molecular Weight 526.50 g/mol
Exact Mass 526.12638228 g/mol
Topological Polar Surface Area (TPSA) 162.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 2.72
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,17R,20S,21S,30S)-5,9,20,25,30-pentahydroxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8(13),9,11,15,18,24(29),25,27-decaene-7,14,23-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9742 97.42%
Caco-2 - 0.8811 88.11%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.7223 72.23%
OATP2B1 inhibitior + 0.5721 57.21%
OATP1B1 inhibitior + 0.8780 87.80%
OATP1B3 inhibitior + 0.9112 91.12%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8318 83.18%
P-glycoprotein inhibitior - 0.4547 45.47%
P-glycoprotein substrate - 0.5081 50.81%
CYP3A4 substrate + 0.6813 68.13%
CYP2C9 substrate - 0.8090 80.90%
CYP2D6 substrate - 0.8459 84.59%
CYP3A4 inhibition - 0.8281 82.81%
CYP2C9 inhibition - 0.5424 54.24%
CYP2C19 inhibition - 0.6305 63.05%
CYP2D6 inhibition - 0.9192 91.92%
CYP1A2 inhibition - 0.7781 77.81%
CYP2C8 inhibition - 0.6185 61.85%
CYP inhibitory promiscuity - 0.8236 82.36%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9543 95.43%
Carcinogenicity (trinary) Non-required 0.4146 41.46%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.8544 85.44%
Skin irritation - 0.5899 58.99%
Skin corrosion - 0.8948 89.48%
Ames mutagenesis + 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3604 36.04%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.7942 79.42%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.8295 82.95%
Acute Oral Toxicity (c) II 0.3999 39.99%
Estrogen receptor binding + 0.7781 77.81%
Androgen receptor binding + 0.7216 72.16%
Thyroid receptor binding - 0.5485 54.85%
Glucocorticoid receptor binding + 0.7636 76.36%
Aromatase binding - 0.6506 65.06%
PPAR gamma + 0.6771 67.71%
Honey bee toxicity - 0.7525 75.25%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9897 98.97%

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 98.95% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.14% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.65% 96.38%
CHEMBL2581 P07339 Cathepsin D 96.56% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.87% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.98% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.14% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.29% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.92% 93.03%
CHEMBL1937 Q92769 Histone deacetylase 2 89.08% 94.75%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 87.98% 91.79%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.73% 99.15%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.68% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.83% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 84.85% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.16% 94.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.88% 93.04%
CHEMBL4530 P00488 Coagulation factor XIII 83.83% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.96% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.62% 90.71%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.24% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.89% 100.00%
CHEMBL2535 P11166 Glucose transporter 81.67% 98.75%
CHEMBL2056 P21728 Dopamine D1 receptor 81.59% 91.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.26% 91.19%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.09% 96.00%

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 139585359
LOTUS LTS0096336
wikiData Q77420868