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(1S,2E,16Z,18E,20S,21S,22R,23R,24R,25R,28R)-6,8,21,23,27,28-hexahydroxy-3,7,16,20,22,24-hexamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,30-tetrone

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 40efcd36-6fef-4d43-a9ff-7f2bf1af16f9
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (1S,2E,16Z,18E,20S,21S,22R,23R,24R,25R,28R)-6,8,21,23,27,28-hexahydroxy-3,7,16,20,22,24-hexamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,30-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H41NO11/c1-13-8-7-9-14(2)33(44)35-20-11-22(37)24-25(30(41)18(6)31(42)26(24)32(20)43)28(39)15(3)10-19-21(36)12-23(46-34(19)45)16(4)29(40)17(5)27(13)38/h7-11,13,16-17,19,21,23,27,29,34,36,38,40-42,45H,12H2,1-6H3,(H,35,44)/b8-7+,14-9-,15-10+/t13-,16-,17+,19-,21+,23+,27-,29-,34?/m0/s1
InChI Key PUUVDSOTBPVABT-MYWXBGEASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H41NO11
Molecular Weight 639.70 g/mol
Exact Mass 639.26796112 g/mol
Topological Polar Surface Area (TPSA) 211.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.14
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2E,16Z,18E,20S,21S,22R,23R,24R,25R,28R)-6,8,21,23,27,28-hexahydroxy-3,7,16,20,22,24-hexamethyl-26-oxa-14-azatetracyclo[23.2.2.19,13.05,10]triaconta-2,5(10),6,8,12,16,18-heptaene-4,11,15,30-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9516 95.16%
Caco-2 - 0.8573 85.73%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5464 54.64%
OATP2B1 inhibitior + 0.5757 57.57%
OATP1B1 inhibitior + 0.7958 79.58%
OATP1B3 inhibitior + 0.9420 94.20%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8740 87.40%
P-glycoprotein inhibitior + 0.6449 64.49%
P-glycoprotein substrate + 0.6691 66.91%
CYP3A4 substrate + 0.6846 68.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8746 87.46%
CYP3A4 inhibition - 0.8109 81.09%
CYP2C9 inhibition - 0.7574 75.74%
CYP2C19 inhibition - 0.7579 75.79%
CYP2D6 inhibition - 0.9004 90.04%
CYP1A2 inhibition - 0.7697 76.97%
CYP2C8 inhibition + 0.4822 48.22%
CYP inhibitory promiscuity - 0.7879 78.79%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4718 47.18%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9341 93.41%
Skin irritation - 0.7819 78.19%
Skin corrosion - 0.9412 94.12%
Ames mutagenesis + 0.6463 64.63%
Human Ether-a-go-go-Related Gene inhibition + 0.7528 75.28%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.6783 67.83%
skin sensitisation - 0.8480 84.80%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7159 71.59%
Acute Oral Toxicity (c) III 0.5242 52.42%
Estrogen receptor binding + 0.7839 78.39%
Androgen receptor binding + 0.7336 73.36%
Thyroid receptor binding + 0.5187 51.87%
Glucocorticoid receptor binding + 0.7287 72.87%
Aromatase binding + 0.5705 57.05%
PPAR gamma + 0.7363 73.63%
Honey bee toxicity - 0.7900 79.00%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8032 80.32%

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 98.19% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.28% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.99% 89.00%
CHEMBL2581 P07339 Cathepsin D 92.81% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.54% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.10% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.50% 96.09%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 90.93% 83.57%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.58% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.21% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.01% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 87.76% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.30% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 86.10% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.02% 96.77%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.28% 91.71%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 84.81% 95.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.23% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.89% 96.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.39% 90.71%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.05% 91.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.81% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.19% 93.03%
CHEMBL4208 P20618 Proteasome component C5 80.97% 90.00%

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 11954036
LOTUS LTS0143398
wikiData Q105215298