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Carbonic acid, 2-(12-(2-(benzoyloxy)propyl)-3,10-dihydro-4,9-dihydroxy-2,6,7,11-tetramethoxy-3,10-dioxo-1-perylenyl)-1-methylethyl 4-hydroxyphenyl ester

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 9d985bac-8130-4cc0-af6e-bde3cf3cc5a3
Taxonomy Benzenoids > Perylenequinones
IUPAC Name [(2R)-1-[3,10-dihydroxy-12-[(2R)-2-(4-hydroxyphenoxy)carbonyloxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] benzoate
SMILES (Canonical) CC(CC1=C2C3=C(C(=C(C4=C3C(=C5C2=C(C(=O)C=C5OC)C(=C1OC)O)C(=CC4=O)OC)O)OC)CC(C)OC(=O)OC6=CC=C(C=C6)O)OC(=O)C7=CC=CC=C7
SMILES (Isomeric) C[C@H](CC1=C2C3=C(C(=C(C4=C3C(=C5C2=C(C(=O)C=C5OC)C(=C1OC)O)C(=CC4=O)OC)O)OC)C[C@@H](C)OC(=O)OC6=CC=C(C=C6)O)OC(=O)C7=CC=CC=C7
InChI InChI=1S/C44H38O14/c1-20(56-43(50)22-10-8-7-9-11-22)16-25-31-32-26(17-21(2)57-44(51)58-24-14-12-23(45)13-15-24)42(55-6)40(49)34-28(47)19-30(53-4)36(38(32)34)35-29(52-3)18-27(46)33(37(31)35)39(48)41(25)54-5/h7-15,18-21,45,48-49H,16-17H2,1-6H3/t20-,21-/m1/s1
InChI Key LSUTUUOITDQYNO-NHCUHLMSSA-N
Popularity 1,018 references in papers

Physical and Chemical Properties

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Molecular Formula C44H38O14
Molecular Weight 790.80 g/mol
Exact Mass 790.22615588 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 8.60
Atomic LogP (AlogP) 6.98
H-Bond Acceptor 14
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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UCN-1028c
UCN 1028C
PKF 115-584
CHEMBL460433
I271P23G24
Carbonic acid, 2-(12-(2-(benzoyloxy)propyl)-3,10-dihydro-4,9-dihydroxy-2,6,7,11-tetramethoxy-3,10-dioxo-1-perylenyl)-1-methylethyl 4-hydroxyphenyl ester
CHEMBL1256495
Carbonic acid, (1R)-2-(12-((2R)-2-(benzoyloxy)propyl)-3,10-dihydro-4,9-dihydroxy-2,6,7,11-tetramethoxy-3,10-dioxo-1-perylenyl)-1-methylethyl 4-hydroxyphenyl ester, stereoisomer
Ucn 1028 C
Carbonic acid, (1R)-2-[12-[(2R)-2-(benzoyloxy)propyl]-3,10-dihydro-4,9-dihydroxy-2,6,7,11-tetramethoxy-3,10-dioxo-1-perylenyl]-1-methylethyl 4-hydroxyphenyl ester, stereoisomer
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Carbonic acid, 2-(12-(2-(benzoyloxy)propyl)-3,10-dihydro-4,9-dihydroxy-2,6,7,11-tetramethoxy-3,10-dioxo-1-perylenyl)-1-methylethyl 4-hydroxyphenyl ester

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9499 94.99%
Caco-2 - 0.8233 82.33%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7351 73.51%
OATP2B1 inhibitior - 0.5709 57.09%
OATP1B1 inhibitior + 0.8046 80.46%
OATP1B3 inhibitior + 0.8026 80.26%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9742 97.42%
P-glycoprotein inhibitior + 0.8238 82.38%
P-glycoprotein substrate - 0.6096 60.96%
CYP3A4 substrate + 0.6278 62.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8571 85.71%
CYP3A4 inhibition - 0.8161 81.61%
CYP2C9 inhibition - 0.6877 68.77%
CYP2C19 inhibition - 0.7131 71.31%
CYP2D6 inhibition - 0.8021 80.21%
CYP1A2 inhibition + 0.5189 51.89%
CYP2C8 inhibition + 0.8045 80.45%
CYP inhibitory promiscuity + 0.5135 51.35%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9163 91.63%
Carcinogenicity (trinary) Non-required 0.5498 54.98%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.8909 89.09%
Skin irritation - 0.8368 83.68%
Skin corrosion - 0.9597 95.97%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6926 69.26%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.8987 89.87%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7824 78.24%
Acute Oral Toxicity (c) III 0.3861 38.61%
Estrogen receptor binding + 0.8485 84.85%
Androgen receptor binding + 0.8247 82.47%
Thyroid receptor binding + 0.5980 59.80%
Glucocorticoid receptor binding + 0.8241 82.41%
Aromatase binding + 0.6117 61.17%
PPAR gamma + 0.7402 74.02%
Honey bee toxicity - 0.7226 72.26%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5449 54.49%
Fish aquatic toxicity + 0.9911 99.11%

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
CHEMBL2581 P07339 Cathepsin D 97.52% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.43% 91.11%
CHEMBL2535 P11166 Glucose transporter 95.68% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.49% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.26% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.39% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.86% 93.99%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.03% 95.50%
CHEMBL1255126 O15151 Protein Mdm4 90.53% 90.20%
CHEMBL4208 P20618 Proteasome component C5 89.37% 90.00%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 88.21% 94.97%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.21% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.37% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.87% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.20% 96.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.93% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.66% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.67% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.31% 95.89%

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 10930781
LOTUS LTS0188177
wikiData Q5023913