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[(4E,6Z,8R,9R,10E,12R,13S,14R,16S,17R)-13-Hydroxy-8,14,17-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

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 62054427-d9ee-4d67-9fb2-12747a8bcfa0
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name [(4E,6Z,8R,9R,10E,12R,13S,14R,16S,17R)-13-hydroxy-8,14,17-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H40N2O9/c1-15-9-8-10-22(37-5)27(40-29(30)36)17(3)11-16(2)24(33)23(38-6)12-18(4)26(39-7)20-13-19(32)14-21(25(20)34)31-28(15)35/h8-11,13-14,16,18,22-24,26-27,33H,12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,15-9+,17-11+/t16-,18+,22-,23-,24+,26-,27-/m1/s1
InChI Key DWFFHRSGCPBMKD-OZVZJJIRSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C29H40N2O9
Molecular Weight 560.60 g/mol
Exact Mass 560.27338086 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 2.06
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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91700-92-4
[(4E,6Z,8R,9R,10E,12R,13S,14R,16S,17R)-13-Hydroxy-8,14,17-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
Geldanamycin, 17-demethoxy-15-methoxy-, (15R)-

2D Structure

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2D Structure of [(4E,6Z,8R,9R,10E,12R,13S,14R,16S,17R)-13-Hydroxy-8,14,17-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9596 95.96%
Caco-2 - 0.7563 75.63%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4610 46.10%
OATP2B1 inhibitior - 0.7108 71.08%
OATP1B1 inhibitior + 0.8934 89.34%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9770 97.70%
P-glycoprotein inhibitior + 0.9480 94.80%
P-glycoprotein substrate + 0.9217 92.17%
CYP3A4 substrate + 0.6911 69.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8838 88.38%
CYP3A4 inhibition - 0.9160 91.60%
CYP2C9 inhibition - 0.8735 87.35%
CYP2C19 inhibition - 0.8268 82.68%
CYP2D6 inhibition - 0.9030 90.30%
CYP1A2 inhibition - 0.8260 82.60%
CYP2C8 inhibition + 0.6395 63.95%
CYP inhibitory promiscuity - 0.9696 96.96%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5400 54.00%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9412 94.12%
Skin irritation - 0.7834 78.34%
Skin corrosion - 0.9415 94.15%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4660 46.60%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8680 86.80%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7340 73.40%
Acute Oral Toxicity (c) III 0.7440 74.40%
Estrogen receptor binding + 0.8118 81.18%
Androgen receptor binding + 0.7744 77.44%
Thyroid receptor binding + 0.5879 58.79%
Glucocorticoid receptor binding + 0.8592 85.92%
Aromatase binding + 0.5424 54.24%
PPAR gamma + 0.7136 71.36%
Honey bee toxicity - 0.6655 66.55%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.7237 72.37%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.67% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.93% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.86% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.83% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.48% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.57% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.51% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.22% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.15% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.70% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.87% 91.07%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.27% 95.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.49% 100.00%
CHEMBL2581 P07339 Cathepsin D 83.47% 98.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.13% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.86% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 81.53% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.16% 96.47%

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 6438544
LOTUS LTS0014210
wikiData Q104990510