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28-Hydroxy-12-(3-hydroxy-2-methylhex-4-en-2-yl)-20-methoxy-29,29-dimethyl-30-prop-1-enyl-7,13,17,31,35-pentaoxa-36,37-diazatetracyclo[31.2.1.115,18.06,8]heptatriaconta-1(36),2,4,9,15,18(37),21,23,25,33-decaene-14,32-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 8be1a389-bbd3-4828-a483-f0dba30760c6
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
IUPAC Name 28-hydroxy-12-(3-hydroxy-2-methylhex-4-en-2-yl)-20-methoxy-29,29-dimethyl-30-prop-1-enyl-7,13,17,31,35-pentaoxa-36,37-diazatetracyclo[31.2.1.115,18.06,8]heptatriaconta-1(36),2,4,9,15,18(37),21,23,25,33-decaene-14,32-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H54N2O10/c1-8-18-34(46)42(3,4)37-24-17-22-33-32(53-33)21-15-16-25-38-44-30(27-51-38)40(48)54-36(19-9-2)43(5,6)35(47)23-14-12-10-11-13-20-29(50-7)26-39-45-31(28-52-39)41(49)55-37/h8-22,25,27-29,32-37,46-47H,23-24,26H2,1-7H3
InChI Key KFFSKLBRJGPDEZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H54N2O10
Molecular Weight 758.90 g/mol
Exact Mass 758.37784592 g/mol
Topological Polar Surface Area (TPSA) 167.00 Ų
XlogP 8.30
Atomic LogP (AlogP) 7.25
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 28-Hydroxy-12-(3-hydroxy-2-methylhex-4-en-2-yl)-20-methoxy-29,29-dimethyl-30-prop-1-enyl-7,13,17,31,35-pentaoxa-36,37-diazatetracyclo[31.2.1.115,18.06,8]heptatriaconta-1(36),2,4,9,15,18(37),21,23,25,33-decaene-14,32-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9134 91.34%
Caco-2 - 0.8573 85.73%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5592 55.92%
OATP2B1 inhibitior + 0.7144 71.44%
OATP1B1 inhibitior + 0.8333 83.33%
OATP1B3 inhibitior + 0.9303 93.03%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9904 99.04%
P-glycoprotein inhibitior + 0.7962 79.62%
P-glycoprotein substrate + 0.7225 72.25%
CYP3A4 substrate + 0.7288 72.88%
CYP2C9 substrate - 0.8034 80.34%
CYP2D6 substrate - 0.8533 85.33%
CYP3A4 inhibition - 0.9138 91.38%
CYP2C9 inhibition - 0.8464 84.64%
CYP2C19 inhibition - 0.8472 84.72%
CYP2D6 inhibition - 0.9149 91.49%
CYP1A2 inhibition - 0.8310 83.10%
CYP2C8 inhibition + 0.7304 73.04%
CYP inhibitory promiscuity - 0.9167 91.67%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.4877 48.77%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.9104 91.04%
Skin irritation - 0.7816 78.16%
Skin corrosion - 0.9278 92.78%
Ames mutagenesis - 0.6637 66.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7370 73.70%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.6053 60.53%
skin sensitisation - 0.8361 83.61%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.7710 77.10%
Acute Oral Toxicity (c) III 0.4709 47.09%
Estrogen receptor binding + 0.8204 82.04%
Androgen receptor binding + 0.6959 69.59%
Thyroid receptor binding + 0.6633 66.33%
Glucocorticoid receptor binding + 0.7479 74.79%
Aromatase binding + 0.5432 54.32%
PPAR gamma + 0.7686 76.86%
Honey bee toxicity - 0.6407 64.07%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity - 0.3754 37.54%

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 96.66% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.60% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.97% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.46% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.81% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.45% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.12% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.16% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.05% 91.07%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.73% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.58% 97.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.34% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.15% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.97% 82.69%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.79% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.42% 97.25%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.34% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.07% 97.09%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 83.02% 93.85%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.47% 92.62%
CHEMBL1902 P62942 FK506-binding protein 1A 82.11% 97.05%
CHEMBL3401 O75469 Pregnane X receptor 81.89% 94.73%

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 85143779
LOTUS LTS0125334
wikiData Q104170237