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CID 11843020

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 23aef374-e68f-4e6d-a20a-01e306917255
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name (1R,18S,19R,31S)-7,18,19,23,25-pentahydroxy-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)
SMILES (Isomeric)
InChI InChI=1S/C32H24O10/c1-12-9-15-21(19(34)10-12)26(37)22-14(25(15)36)7-8-17-28(22)42-32-16-5-4-6-18(33)23(16)27(38)24-20(35)11-29(3,39)31(40,13(2)41-32)30(17,24)32/h4-10,13,33-34,38-40H,11H2,1-3H3/t13-,29+,30?,31-,32+/m0/s1
InChI Key XAODZFDCWSRZGY-LDOGIDLLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H24O10
Molecular Weight 568.50 g/mol
Exact Mass 568.13694696 g/mol
Topological Polar Surface Area (TPSA) 171.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.82
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 0

Synonyms

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CHEBI:224915
BDBM50478887
(1R,18S,19R,31S)-7,18,19,21,25-pentahydroxy-9,19,31-trimethyl-2,30-dioxaoctacyclo[16.11.2.0^{1,17}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,22}.0^{24,29}]hentriaconta-3(16),4(13),6(11),7,9,14,21,24,26,28-decaene-5,12,23-trione
(1R,18S,19R,31S)-7,18,19,23,25-pentahydroxy-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

2D Structure

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2D Structure of CID 11843020

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9598 95.98%
Caco-2 - 0.8416 84.16%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6159 61.59%
OATP2B1 inhibitior - 0.5722 57.22%
OATP1B1 inhibitior + 0.8701 87.01%
OATP1B3 inhibitior + 0.9103 91.03%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9629 96.29%
P-glycoprotein inhibitior + 0.6803 68.03%
P-glycoprotein substrate + 0.6624 66.24%
CYP3A4 substrate + 0.7072 70.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8615 86.15%
CYP3A4 inhibition - 0.7817 78.17%
CYP2C9 inhibition - 0.6435 64.35%
CYP2C19 inhibition - 0.8443 84.43%
CYP2D6 inhibition - 0.9112 91.12%
CYP1A2 inhibition - 0.7159 71.59%
CYP2C8 inhibition + 0.5598 55.98%
CYP inhibitory promiscuity - 0.7907 79.07%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.5550 55.50%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.8334 83.34%
Skin irritation - 0.6459 64.59%
Skin corrosion - 0.9063 90.63%
Ames mutagenesis + 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6729 67.29%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.7599 75.99%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.7768 77.68%
Acute Oral Toxicity (c) I 0.4123 41.23%
Estrogen receptor binding + 0.7739 77.39%
Androgen receptor binding + 0.7832 78.32%
Thyroid receptor binding + 0.5941 59.41%
Glucocorticoid receptor binding + 0.7114 71.14%
Aromatase binding + 0.6289 62.89%
PPAR gamma + 0.7577 75.77%
Honey bee toxicity - 0.7909 79.09%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9942 99.42%

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 98.55% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.45% 91.49%
CHEMBL2581 P07339 Cathepsin D 98.40% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.87% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.61% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.15% 89.00%
CHEMBL4208 P20618 Proteasome component C5 93.12% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.80% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.75% 93.40%
CHEMBL1937 Q92769 Histone deacetylase 2 89.93% 94.75%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.38% 96.38%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.13% 99.15%
CHEMBL340 P08684 Cytochrome P450 3A4 88.53% 91.19%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 88.10% 85.30%
CHEMBL3492 P49721 Proteasome Macropain subunit 87.72% 90.24%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.50% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.12% 100.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.61% 96.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.57% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.34% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.69% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.50% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.47% 96.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.18% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.85% 93.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.97% 93.99%
CHEMBL3401 O75469 Pregnane X receptor 81.35% 94.73%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.07% 92.94%

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 11843020
LOTUS LTS0228233
wikiData Q105324015