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(1R,2E,4R,15E,19S,20S,23S,24R,25S,28R,30R,32R,33S)-19,32-dihydroxy-23,24-dimethoxy-2-methyl-6,12,17,21,34-pentaoxahexacyclo[28.3.1.01,25.04,20.010,14.028,33]tetratriaconta-2,10(14),15,26-tetraene-7,11,13,22-tetrone

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 c5b9b1e6-7f43-47a5-9693-91e93ee34b47
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name (1R,2E,4R,15E,19S,20S,23S,24R,25S,28R,30R,32R,33S)-19,32-dihydroxy-23,24-dimethoxy-2-methyl-6,12,17,21,34-pentaoxahexacyclo[28.3.1.01,25.04,20.010,14.028,33]tetratriaconta-2,10(14),15,26-tetraene-7,11,13,22-tetrone
SMILES (Canonical) CC1=CC2COC(=O)CCC3=C(C=COCC(C2OC(=O)C(C(C4C15C6C(CC(O5)CC6O)C=C4)OC)OC)O)C(=O)OC3=O
SMILES (Isomeric) C/C/1=C\[C@@H]2COC(=O)CCC3=C(/C=C/OC[C@@H]([C@H]2OC(=O)[C@H]([C@@H]([C@H]4[C@]15[C@H]6[C@H](C[C@@H](O5)C[C@H]6O)C=C4)OC)OC)O)C(=O)OC3=O
InChI InChI=1S/C32H38O13/c1-15-10-17-13-42-24(35)7-5-19-20(30(37)44-29(19)36)8-9-41-14-23(34)26(17)43-31(38)28(40-3)27(39-2)21-6-4-16-11-18-12-22(33)25(16)32(15,21)45-18/h4,6,8-10,16-18,21-23,25-28,33-34H,5,7,11-14H2,1-3H3/b9-8+,15-10+/t16-,17+,18+,21-,22+,23-,25-,26-,27+,28-,32-/m0/s1
InChI Key FDSONACTBUTSIH-DBWBOJQPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H38O13
Molecular Weight 630.60 g/mol
Exact Mass 630.23124126 g/mol
Topological Polar Surface Area (TPSA) 173.00 Ų
XlogP 0.20
Atomic LogP (AlogP) 0.82
H-Bond Acceptor 13
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2E,4R,15E,19S,20S,23S,24R,25S,28R,30R,32R,33S)-19,32-dihydroxy-23,24-dimethoxy-2-methyl-6,12,17,21,34-pentaoxahexacyclo[28.3.1.01,25.04,20.010,14.028,33]tetratriaconta-2,10(14),15,26-tetraene-7,11,13,22-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9019 90.19%
Caco-2 - 0.8445 84.45%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.8706 87.06%
OATP2B1 inhibitior - 0.8610 86.10%
OATP1B1 inhibitior + 0.8335 83.35%
OATP1B3 inhibitior + 0.9814 98.14%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6021 60.21%
BSEP inhibitior + 0.9842 98.42%
P-glycoprotein inhibitior + 0.7846 78.46%
P-glycoprotein substrate + 0.7143 71.43%
CYP3A4 substrate + 0.7223 72.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8797 87.97%
CYP3A4 inhibition - 0.8757 87.57%
CYP2C9 inhibition - 0.9321 93.21%
CYP2C19 inhibition - 0.9291 92.91%
CYP2D6 inhibition - 0.9295 92.95%
CYP1A2 inhibition - 0.8814 88.14%
CYP2C8 inhibition + 0.6857 68.57%
CYP inhibitory promiscuity - 0.9415 94.15%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.5804 58.04%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9390 93.90%
Skin irritation - 0.5702 57.02%
Skin corrosion - 0.9370 93.70%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4367 43.67%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5332 53.32%
skin sensitisation - 0.8692 86.92%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6873 68.73%
Acute Oral Toxicity (c) I 0.4700 47.00%
Estrogen receptor binding + 0.7973 79.73%
Androgen receptor binding + 0.7022 70.22%
Thyroid receptor binding - 0.5694 56.94%
Glucocorticoid receptor binding + 0.7268 72.68%
Aromatase binding + 0.5456 54.56%
PPAR gamma + 0.6970 69.70%
Honey bee toxicity - 0.6031 60.31%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.8367 83.67%

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 95.89% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.51% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.87% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.77% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.83% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.69% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.37% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.25% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.81% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.24% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 82.72% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.38% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.26% 95.89%
CHEMBL1871 P10275 Androgen Receptor 82.14% 96.43%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.24% 91.07%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.13% 94.08%

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.
Catharanthus roseus

Cross-Links

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PubChem 163020365
LOTUS LTS0259625
wikiData Q105242444