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3-[3-[(1R,5S,6S,7R,9S,10S)-2-[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoylamino]-2,4-dihydroxybenzenecarbothioic S-acid

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 cea43c9b-5d9a-44c0-bdd5-3e074a2eba7b
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives
IUPAC Name 3-[3-[(1R,5S,6S,7R,9S,10S)-2-[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoylamino]-2,4-dihydroxybenzenecarbothioic S-acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H54N2O12S2/c1-43(30(53)9-14-47-18-22-15-28(39(43)47)61-45(22,3)20-47)12-10-33(55)50-36-27(52)8-6-25(38(36)58)42(60)64-32-17-31(54)44(2,40-29-16-23-19-48(32,40)21-46(23,4)62-29)13-11-34(56)49-35-26(51)7-5-24(37(35)57)41(59)63/h5-9,14,22-23,28-29,32,39-40,51-52,57-58H,10-13,15-21H2,1-4H3,(H,49,56)(H,50,55)(H,59,63)/t22-,23-,28+,29-,32?,39+,40+,43-,44-,45+,46+,47+,48+/m1/s1
InChI Key GDOUJHSIVGQBGM-UMDSAKIUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H54N2O12S2
Molecular Weight 915.10 g/mol
Exact Mass 914.31181751 g/mol
Topological Polar Surface Area (TPSA) 252.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 7.23
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[3-[(1R,5S,6S,7R,9S,10S)-2-[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-5-yl]propanoylamino]-2,4-dihydroxybenzenecarbothioic S-acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8333 83.33%
Caco-2 - 0.8518 85.18%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5563 55.63%
OATP2B1 inhibitior - 0.8582 85.82%
OATP1B1 inhibitior + 0.8254 82.54%
OATP1B3 inhibitior + 0.9266 92.66%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8072 80.72%
BSEP inhibitior + 0.9607 96.07%
P-glycoprotein inhibitior + 0.7574 75.74%
P-glycoprotein substrate + 0.7735 77.35%
CYP3A4 substrate + 0.7120 71.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8710 87.10%
CYP3A4 inhibition - 0.7623 76.23%
CYP2C9 inhibition - 0.7318 73.18%
CYP2C19 inhibition - 0.6972 69.72%
CYP2D6 inhibition - 0.8610 86.10%
CYP1A2 inhibition - 0.8362 83.62%
CYP2C8 inhibition + 0.7645 76.45%
CYP inhibitory promiscuity - 0.6280 62.80%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5736 57.36%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9026 90.26%
Skin irritation - 0.7654 76.54%
Skin corrosion - 0.9221 92.21%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7080 70.80%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8358 83.58%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7808 78.08%
Acute Oral Toxicity (c) III 0.5903 59.03%
Estrogen receptor binding + 0.8074 80.74%
Androgen receptor binding + 0.7763 77.63%
Thyroid receptor binding + 0.5934 59.34%
Glucocorticoid receptor binding + 0.6950 69.50%
Aromatase binding + 0.6558 65.58%
PPAR gamma + 0.7694 76.94%
Honey bee toxicity - 0.7414 74.14%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9950 99.50%

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 99.22% 91.11%
CHEMBL3038469 P24941 CDK2/Cyclin A 95.99% 91.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.55% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.41% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.16% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.07% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.42% 85.14%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 85.39% 85.30%
CHEMBL2581 P07339 Cathepsin D 83.81% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.50% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.30% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.63% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 82.32% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.62% 99.17%
CHEMBL4208 P20618 Proteasome component C5 80.73% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.66% 99.15%

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 163194872
LOTUS LTS0049662
wikiData Q105006858