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10,18-dihydroxy-7-(3-hydroxy-4-penta-1,3-dienyloxolan-2-yl)-22-(1H-indol-3-ylmethyl)-11,13,19,20-tetramethyl-23-azatetracyclo[15.7.0.01,21.03,8]tetracosa-5,11,15,19-tetraene-2,9,24-trione

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 8a1aca67-5fbb-4a56-b2f1-52fc297ef246
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name 10,18-dihydroxy-7-(3-hydroxy-4-penta-1,3-dienyloxolan-2-yl)-22-(1H-indol-3-ylmethyl)-11,13,19,20-tetramethyl-23-azatetracyclo[15.7.0.01,21.03,8]tetracosa-5,11,15,19-tetraene-2,9,24-trione
SMILES (Canonical) CC=CC=CC1COC(C1O)C2C=CCC3C2C(=O)C(C(=CC(CC=CC4C(C(=C(C5C4(C3=O)C(=O)NC5CC6=CNC7=CC=CC=C76)C)C)O)C)C)O
SMILES (Isomeric) CC=CC=CC1COC(C1O)C2C=CCC3C2C(=O)C(C(=CC(CC=CC4C(C(=C(C5C4(C3=O)C(=O)NC5CC6=CNC7=CC=CC=C76)C)C)O)C)C)O
InChI InChI=1S/C45H54N2O7/c1-6-7-8-14-28-23-54-42(40(28)50)31-16-12-17-32-36(31)41(51)38(48)25(3)20-24(2)13-11-18-33-39(49)27(5)26(4)37-35(47-44(53)45(33,37)43(32)52)21-29-22-46-34-19-10-9-15-30(29)34/h6-12,14-16,18-20,22,24,28,31-33,35-40,42,46,48-50H,13,17,21,23H2,1-5H3,(H,47,53)
InChI Key AUIOVNKQUJTUHX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H54N2O7
Molecular Weight 734.90 g/mol
Exact Mass 734.39310207 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 5.50
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10,18-dihydroxy-7-(3-hydroxy-4-penta-1,3-dienyloxolan-2-yl)-22-(1H-indol-3-ylmethyl)-11,13,19,20-tetramethyl-23-azatetracyclo[15.7.0.01,21.03,8]tetracosa-5,11,15,19-tetraene-2,9,24-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9880 98.80%
Caco-2 - 0.8534 85.34%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4633 46.33%
OATP2B1 inhibitior - 0.5676 56.76%
OATP1B1 inhibitior + 0.8077 80.77%
OATP1B3 inhibitior + 0.9313 93.13%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9954 99.54%
P-glycoprotein inhibitior + 0.7918 79.18%
P-glycoprotein substrate + 0.7906 79.06%
CYP3A4 substrate + 0.7404 74.04%
CYP2C9 substrate - 0.8071 80.71%
CYP2D6 substrate - 0.8466 84.66%
CYP3A4 inhibition - 0.6919 69.19%
CYP2C9 inhibition - 0.6095 60.95%
CYP2C19 inhibition - 0.7123 71.23%
CYP2D6 inhibition - 0.8980 89.80%
CYP1A2 inhibition - 0.7536 75.36%
CYP2C8 inhibition + 0.7865 78.65%
CYP inhibitory promiscuity + 0.6419 64.19%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4375 43.75%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9311 93.11%
Skin irritation - 0.7771 77.71%
Skin corrosion - 0.9372 93.72%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6807 68.07%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5270 52.70%
skin sensitisation - 0.8541 85.41%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8565 85.65%
Acute Oral Toxicity (c) III 0.3735 37.35%
Estrogen receptor binding + 0.8491 84.91%
Androgen receptor binding + 0.7369 73.69%
Thyroid receptor binding + 0.6183 61.83%
Glucocorticoid receptor binding + 0.7651 76.51%
Aromatase binding + 0.5390 53.90%
PPAR gamma + 0.7759 77.59%
Honey bee toxicity - 0.6385 63.85%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9277 92.77%

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 99.83% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.33% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.22% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.20% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.81% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.08% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.18% 96.09%
CHEMBL1829 O15379 Histone deacetylase 3 90.81% 95.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.56% 88.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.95% 94.00%
CHEMBL325 Q13547 Histone deacetylase 1 89.28% 95.92%
CHEMBL2535 P11166 Glucose transporter 89.15% 98.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.06% 93.99%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.48% 90.08%
CHEMBL4530 P00488 Coagulation factor XIII 86.42% 96.00%
CHEMBL255 P29275 Adenosine A2b receptor 86.33% 98.59%
CHEMBL1937 Q92769 Histone deacetylase 2 85.74% 94.75%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.94% 95.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.59% 94.45%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.29% 96.39%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.25% 97.25%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.21% 91.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.94% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.65% 96.90%
CHEMBL5805 Q9NR97 Toll-like receptor 8 83.38% 96.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.44% 100.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.25% 83.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.60% 95.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.38% 97.64%

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.
There are no matching plants.

Cross-Links

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PubChem 162814886
LOTUS LTS0041145
wikiData Q103816437