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2-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-9-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-yl]-1,8-dihydroxy-6-(hydroxymethyl)anthracene-9,10-dione

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 dd3ccc54-7835-45c7-a7d0-bb3411e35db5
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name 2-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-9-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-yl]-1,8-dihydroxy-6-(hydroxymethyl)anthracene-9,10-dione
SMILES (Canonical) C1=CC2=C(C(=C1)O)OC3=C(C2(C4C(C(C(C(O4)CO)O)O)O)C5=C(C6=C(C=C5)C(=O)C7=C(C6=O)C(=CC(=C7)CO)O)O)C=C(C=C3O)CO
SMILES (Isomeric) C1=CC2=C(C(=C1)O)OC3=C([C@]2([C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)C5=C(C6=C(C=C5)C(=O)C7=C(C6=O)C(=CC(=C7)CO)O)O)C=C(C=C3O)CO
InChI InChI=1S/C35H30O14/c36-10-13-6-16-24(21(40)8-13)29(45)25-15(26(16)42)4-5-17(27(25)43)35(34-31(47)30(46)28(44)23(12-38)48-34)18-2-1-3-20(39)32(18)49-33-19(35)7-14(11-37)9-22(33)41/h1-9,23,28,30-31,34,36-41,43-44,46-47H,10-12H2/t23-,28-,30+,31-,34-,35-/m0/s1
InChI Key SMPRHMOBCJYYJC-OSTBXTCXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H30O14
Molecular Weight 674.60 g/mol
Exact Mass 674.16355563 g/mol
Topological Polar Surface Area (TPSA) 255.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.55
H-Bond Acceptor 14
H-Bond Donor 10
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-9-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-yl]-1,8-dihydroxy-6-(hydroxymethyl)anthracene-9,10-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5441 54.41%
Caco-2 - 0.9151 91.51%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5492 54.92%
OATP2B1 inhibitior - 0.5612 56.12%
OATP1B1 inhibitior + 0.7137 71.37%
OATP1B3 inhibitior + 0.9796 97.96%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9056 90.56%
P-glycoprotein inhibitior + 0.6734 67.34%
P-glycoprotein substrate + 0.5106 51.06%
CYP3A4 substrate + 0.6621 66.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8311 83.11%
CYP3A4 inhibition - 0.8579 85.79%
CYP2C9 inhibition - 0.8781 87.81%
CYP2C19 inhibition - 0.8453 84.53%
CYP2D6 inhibition - 0.9494 94.94%
CYP1A2 inhibition - 0.8907 89.07%
CYP2C8 inhibition + 0.5723 57.23%
CYP inhibitory promiscuity - 0.8837 88.37%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6441 64.41%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.8845 88.45%
Skin irritation - 0.8154 81.54%
Skin corrosion - 0.9463 94.63%
Ames mutagenesis + 0.7408 74.08%
Human Ether-a-go-go-Related Gene inhibition + 0.7076 70.76%
Micronuclear + 0.6459 64.59%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8774 87.74%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) IV 0.3906 39.06%
Estrogen receptor binding + 0.7446 74.46%
Androgen receptor binding + 0.6377 63.77%
Thyroid receptor binding - 0.6289 62.89%
Glucocorticoid receptor binding - 0.5361 53.61%
Aromatase binding + 0.5361 53.61%
PPAR gamma + 0.7351 73.51%
Honey bee toxicity - 0.7909 79.09%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.7253 72.53%

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 99.46% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.71% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 97.88% 95.93%
CHEMBL1951 P21397 Monoamine oxidase A 94.62% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.29% 95.56%
CHEMBL220 P22303 Acetylcholinesterase 93.40% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.25% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.16% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.30% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 91.20% 94.73%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.59% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.05% 99.23%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.33% 99.15%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.15% 96.21%
CHEMBL4208 P20618 Proteasome component C5 84.07% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.89% 95.89%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.80% 96.37%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.49% 100.00%
CHEMBL4530 P00488 Coagulation factor XIII 80.40% 96.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.29% 96.00%

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.
Aloe arborescens

Cross-Links

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PubChem 163105987
LOTUS LTS0191897
wikiData Q105256095