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(1R,18R,19R,31S)-7,19,23,25-tetrahydroxy-9,19,31-trimethyl-2,30-dioxaoctacyclo[16.11.2.01,17.03,16.04,13.06,11.017,22.024,29]hentriaconta-3(16),4(13),6(11),7,9,14,22,24(29),25,27-decaene-5,12,21-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 d19531bc-f0ee-4dac-800e-c0fc3573a654
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name (1R,18R,19R,31S)-7,19,23,25-tetrahydroxy-9,19,31-trimethyl-2,30-dioxaoctacyclo[16.11.2.01,17.03,16.04,13.06,11.017,22.024,29]hentriaconta-3(16),4(13),6(11),7,9,14,22,24(29),25,27-decaene-5,12,21-trione
SMILES (Canonical) CC1C2C(CC(=O)C3=C(C4=C(C=CC=C4O)C5(C23C6=C(O5)C7=C(C=C6)C(=O)C8=C(C7=O)C(=CC(=C8)C)O)O1)O)(C)O
SMILES (Isomeric) C[C@H]1[C@@H]2[C@](CC(=O)C3=C(C4=C(C=CC=C4O)[C@@]5(C23C6=C(O5)C7=C(C=C6)C(=O)C8=C(C7=O)C(=CC(=C8)C)O)O1)O)(C)O
InChI InChI=1S/C32H24O9/c1-12-9-15-21(19(34)10-12)26(37)22-14(25(15)36)7-8-17-28(22)41-32-16-5-4-6-18(33)23(16)27(38)24-20(35)11-30(3,39)29(13(2)40-32)31(17,24)32/h4-10,13,29,33-34,38-39H,11H2,1-3H3/t13-,29+,30+,31?,32+/m0/s1
InChI Key LESRGCZNXLXQQQ-KKHWMGNSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H24O9
Molecular Weight 552.50 g/mol
Exact Mass 552.14203234 g/mol
Topological Polar Surface Area (TPSA) 151.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.71
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 0

Synonyms

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BDBM50478886

2D Structure

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2D Structure of (1R,18R,19R,31S)-7,19,23,25-tetrahydroxy-9,19,31-trimethyl-2,30-dioxaoctacyclo[16.11.2.01,17.03,16.04,13.06,11.017,22.024,29]hentriaconta-3(16),4(13),6(11),7,9,14,22,24(29),25,27-decaene-5,12,21-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9807 98.07%
Caco-2 - 0.8208 82.08%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6929 69.29%
OATP2B1 inhibitior - 0.7118 71.18%
OATP1B1 inhibitior + 0.8427 84.27%
OATP1B3 inhibitior + 0.9359 93.59%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9504 95.04%
P-glycoprotein inhibitior + 0.7058 70.58%
P-glycoprotein substrate + 0.6611 66.11%
CYP3A4 substrate + 0.7039 70.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8643 86.43%
CYP3A4 inhibition - 0.7189 71.89%
CYP2C9 inhibition + 0.5464 54.64%
CYP2C19 inhibition - 0.8533 85.33%
CYP2D6 inhibition - 0.8955 89.55%
CYP1A2 inhibition - 0.6144 61.44%
CYP2C8 inhibition + 0.5824 58.24%
CYP inhibitory promiscuity - 0.5434 54.34%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Danger 0.6242 62.42%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.8385 83.85%
Skin irritation - 0.6609 66.09%
Skin corrosion - 0.9177 91.77%
Ames mutagenesis + 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7389 73.89%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.5177 51.77%
skin sensitisation - 0.7433 74.33%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.7436 74.36%
Acute Oral Toxicity (c) I 0.3976 39.76%
Estrogen receptor binding + 0.7490 74.90%
Androgen receptor binding + 0.7658 76.58%
Thyroid receptor binding + 0.5442 54.42%
Glucocorticoid receptor binding + 0.7543 75.43%
Aromatase binding + 0.6185 61.85%
PPAR gamma + 0.7627 76.27%
Honey bee toxicity - 0.8170 81.70%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9910 99.10%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.67% 91.49%
CHEMBL240 Q12809 HERG 99.46% 89.76%
CHEMBL2581 P07339 Cathepsin D 98.46% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.17% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.64% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.82% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.71% 99.23%
CHEMBL4208 P20618 Proteasome component C5 93.24% 90.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.87% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.78% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 91.19% 94.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.65% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.65% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 87.19% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.33% 93.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.09% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.06% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.58% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.54% 99.15%
CHEMBL340 P08684 Cytochrome P450 3A4 85.20% 91.19%
CHEMBL3492 P49721 Proteasome Macropain subunit 85.01% 90.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.97% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.64% 96.09%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.76% 96.67%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.34% 96.25%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.33% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.73% 91.24%
CHEMBL2996 Q05655 Protein kinase C delta 80.56% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.39% 95.89%

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.
There are no matching plants.

Cross-Links

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PubChem 11843166
LOTUS LTS0234045
wikiData Q105150773