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(2Z,4E,6S,8R,9Z,12R,19Z,21E,23S,24R,25Z,28S)-23,24-dihydroxy-12,28-bis[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),19,21,25,31-decaene-14,30-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 993d4c6a-d658-43c5-9ca4-bec80ab52f0d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
IUPAC Name (2Z,4E,6S,8R,9Z,12R,19Z,21E,23S,24R,25Z,28S)-23,24-dihydroxy-12,28-bis[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),19,21,25,31-decaene-14,30-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H52N2O11/c1-7-15-33(47)41(3,4)35-21-13-18-30(46)29(45)17-9-11-23-37-43-28(25-51-37)40(50)55-36(42(5,6)34(48)16-8-2)22-14-20-32-31(53-32)19-10-12-24-38-44-27(26-52-38)39(49)54-35/h7-20,23-26,29-36,45-48H,21-22H2,1-6H3/b15-7+,16-8+,17-9+,18-13-,19-10+,20-14-,23-11-,24-12-/t29-,30+,31-,32+,33-,34-,35-,36+/m0/s1
InChI Key QRTNEGQCYUZHSI-MCCYUPDGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H52N2O11
Molecular Weight 760.90 g/mol
Exact Mass 760.35711048 g/mol
Topological Polar Surface Area (TPSA) 198.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 5.87
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2Z,4E,6S,8R,9Z,12R,19Z,21E,23S,24R,25Z,28S)-23,24-dihydroxy-12,28-bis[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),19,21,25,31-decaene-14,30-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7678 76.78%
Caco-2 - 0.8604 86.04%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5184 51.84%
OATP2B1 inhibitior + 0.7133 71.33%
OATP1B1 inhibitior + 0.8759 87.59%
OATP1B3 inhibitior + 0.9332 93.32%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9637 96.37%
P-glycoprotein inhibitior + 0.7808 78.08%
P-glycoprotein substrate - 0.5785 57.85%
CYP3A4 substrate + 0.6432 64.32%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8539 85.39%
CYP3A4 inhibition - 0.9266 92.66%
CYP2C9 inhibition - 0.8492 84.92%
CYP2C19 inhibition - 0.8550 85.50%
CYP2D6 inhibition - 0.9035 90.35%
CYP1A2 inhibition - 0.8213 82.13%
CYP2C8 inhibition - 0.6428 64.28%
CYP inhibitory promiscuity - 0.9504 95.04%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5418 54.18%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9069 90.69%
Skin irritation - 0.7537 75.37%
Skin corrosion - 0.9147 91.47%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7985 79.85%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8168 81.68%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.7843 78.43%
Acute Oral Toxicity (c) III 0.4675 46.75%
Estrogen receptor binding + 0.8158 81.58%
Androgen receptor binding + 0.6470 64.70%
Thyroid receptor binding + 0.6709 67.09%
Glucocorticoid receptor binding + 0.7504 75.04%
Aromatase binding + 0.5712 57.12%
PPAR gamma + 0.7489 74.89%
Honey bee toxicity - 0.8102 81.02%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8094 80.94%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.38% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.21% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 90.82% 94.73%
CHEMBL2581 P07339 Cathepsin D 89.73% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.10% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.99% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.73% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.61% 85.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.13% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 83.79% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.50% 96.09%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.78% 93.65%
CHEMBL230 P35354 Cyclooxygenase-2 81.15% 89.63%
CHEMBL2039 P27338 Monoamine oxidase B 80.96% 92.51%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.87% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.76% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.31% 94.00%

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 163195338
LOTUS LTS0248435
wikiData Q105226611