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(4S,6R,8Z,10Z,12E,14R,22R,24R,26Z,28R,29S,30E,32Z)-6,24,28,29-tetrahydroxy-14-methoxy-5,5,23,23-tetramethyl-4,22-bis[(E)-prop-1-enyl]-3,17,21,35-tetraoxa-37,38-diazatricyclo[32.2.1.116,19]octatriaconta-1(36),8,10,12,16(38),18,26,30,32,34(37)-decaene-2,20-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 b2303249-76e8-475e-9641-4fdc0213cc7e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
IUPAC Name (4S,6R,8Z,10Z,12E,14R,22R,24R,26Z,28R,29S,30E,32Z)-6,24,28,29-tetrahydroxy-14-methoxy-5,5,23,23-tetramethyl-4,22-bis[(E)-prop-1-enyl]-3,17,21,35-tetraoxa-37,38-diazatricyclo[32.2.1.116,19]octatriaconta-1(36),8,10,12,16(38),18,26,30,32,34(37)-decaene-2,20-dione
SMILES (Canonical) CC=CC1C(C(CC=CC(C(C=CC=CC2=NC(=CO2)C(=O)OC(C(C(CC=CC=CC=CC(CC3=NC(=CO3)C(=O)O1)OC)O)(C)C)C=CC)O)O)O)(C)C
SMILES (Isomeric) C/C=C/[C@@H]1C([C@@H](C/C=C\[C@H]([C@H](/C=C/C=C\C2=NC(=CO2)C(=O)O[C@H](C([C@@H](C/C=C\C=C/C=C/[C@@H](CC3=NC(=CO3)C(=O)O1)OC)O)(C)C)/C=C/C)O)O)O)(C)C
InChI InChI=1S/C43H56N2O11/c1-8-18-36-42(3,4)34(48)23-14-12-10-11-13-20-29(52-7)26-39-45-31(28-54-39)41(51)56-37(19-9-2)43(5,6)35(49)24-17-22-33(47)32(46)21-15-16-25-38-44-30(27-53-38)40(50)55-36/h8-22,25,27-29,32-37,46-49H,23-24,26H2,1-7H3/b11-10-,14-12-,18-8+,19-9+,20-13+,21-15+,22-17-,25-16-/t29-,32-,33+,34+,35+,36-,37+/m0/s1
InChI Key YMTSKQJMAMXHAM-WDCLUUNQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C43H56N2O11
Molecular Weight 776.90 g/mol
Exact Mass 776.38841061 g/mol
Topological Polar Surface Area (TPSA) 195.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 6.21
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4S,6R,8Z,10Z,12E,14R,22R,24R,26Z,28R,29S,30E,32Z)-6,24,28,29-tetrahydroxy-14-methoxy-5,5,23,23-tetramethyl-4,22-bis[(E)-prop-1-enyl]-3,17,21,35-tetraoxa-37,38-diazatricyclo[32.2.1.116,19]octatriaconta-1(36),8,10,12,16(38),18,26,30,32,34(37)-decaene-2,20-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8019 80.19%
Caco-2 - 0.8623 86.23%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5161 51.61%
OATP2B1 inhibitior + 0.7127 71.27%
OATP1B1 inhibitior + 0.8502 85.02%
OATP1B3 inhibitior + 0.9320 93.20%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9792 97.92%
P-glycoprotein inhibitior + 0.7705 77.05%
P-glycoprotein substrate + 0.5442 54.42%
CYP3A4 substrate + 0.6972 69.72%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8615 86.15%
CYP3A4 inhibition - 0.9569 95.69%
CYP2C9 inhibition - 0.9053 90.53%
CYP2C19 inhibition - 0.9188 91.88%
CYP2D6 inhibition - 0.9177 91.77%
CYP1A2 inhibition - 0.8765 87.65%
CYP2C8 inhibition + 0.6371 63.71%
CYP inhibitory promiscuity - 0.9607 96.07%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5010 50.10%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9076 90.76%
Skin irritation - 0.7841 78.41%
Skin corrosion - 0.9304 93.04%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6753 67.53%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.6303 63.03%
skin sensitisation - 0.8413 84.13%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.7796 77.96%
Acute Oral Toxicity (c) III 0.5194 51.94%
Estrogen receptor binding + 0.7859 78.59%
Androgen receptor binding + 0.6955 69.55%
Thyroid receptor binding + 0.6613 66.13%
Glucocorticoid receptor binding + 0.7448 74.48%
Aromatase binding + 0.5273 52.73%
PPAR gamma + 0.7563 75.63%
Honey bee toxicity - 0.6112 61.12%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity - 0.4074 40.74%

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 93.64% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.05% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.43% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.38% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.40% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 88.27% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.65% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.90% 96.09%
CHEMBL2581 P07339 Cathepsin D 86.56% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.57% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.49% 91.07%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.24% 97.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.35% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.04% 97.09%

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 163187830
LOTUS LTS0117499
wikiData Q105350726