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Venturamide B

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 7da97a1c-a293-4d94-a3e7-997a4cd1754a
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (4R,11R,18R)-11-[(1R)-1-hydroxyethyl]-4,7-dimethyl-18-propan-2-yl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
SMILES (Canonical) CC1C2=NC(=C(O2)C)C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C(=O)N1)C(C)C)C(C)O
SMILES (Isomeric) C[C@@H]1C2=NC(=C(O2)C)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@@H](C4=NC(=CS4)C(=O)N1)C(C)C)[C@@H](C)O
InChI InChI=1S/C22H26N6O5S2/c1-8(2)14-21-24-12(6-34-21)17(30)23-9(3)20-28-16(11(5)33-20)19(32)27-15(10(4)29)22-25-13(7-35-22)18(31)26-14/h6-10,14-15,29H,1-5H3,(H,23,30)(H,26,31)(H,27,32)/t9-,10-,14-,15-/m1/s1
InChI Key BJJVHBJYOXGRRO-XEQNPHJVSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C22H26N6O5S2
Molecular Weight 518.60 g/mol
Exact Mass 518.14061030 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.68
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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CHEBI:66354
(4R,11R,18R)-11-[(1R)-1-hydroxyethyl]-4,7-dimethyl-18-(propan-2-yl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1(5,8).1(12,15)]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
CHEMBL558012
DTXSID101046721
Q27134901
(4R,11R,18R)-11-[(1R)-1-hydroxyethyl]-4,7-dimethyl-18-propan-2-yl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione

2D Structure

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2D Structure of Venturamide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7518 75.18%
Caco-2 - 0.7305 73.05%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7010 70.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8952 89.52%
OATP1B3 inhibitior + 0.9338 93.38%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6159 61.59%
P-glycoprotein inhibitior + 0.6393 63.93%
P-glycoprotein substrate - 0.5695 56.95%
CYP3A4 substrate + 0.5475 54.75%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8882 88.82%
CYP3A4 inhibition - 0.9418 94.18%
CYP2C9 inhibition - 0.8094 80.94%
CYP2C19 inhibition - 0.8427 84.27%
CYP2D6 inhibition - 0.9230 92.30%
CYP1A2 inhibition - 0.7286 72.86%
CYP2C8 inhibition - 0.6864 68.64%
CYP inhibitory promiscuity - 0.9669 96.69%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8043 80.43%
Carcinogenicity (trinary) Non-required 0.6526 65.26%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9521 95.21%
Skin irritation - 0.7948 79.48%
Skin corrosion - 0.9425 94.25%
Ames mutagenesis - 0.5470 54.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5080 50.80%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8787 87.87%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7974 79.74%
Acute Oral Toxicity (c) III 0.5906 59.06%
Estrogen receptor binding + 0.5773 57.73%
Androgen receptor binding + 0.5824 58.24%
Thyroid receptor binding + 0.6000 60.00%
Glucocorticoid receptor binding + 0.6217 62.17%
Aromatase binding + 0.5227 52.27%
PPAR gamma + 0.6033 60.33%
Honey bee toxicity - 0.8881 88.81%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.6456 64.56%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.29% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.89% 99.23%
CHEMBL2581 P07339 Cathepsin D 93.81% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.19% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 89.41% 94.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.04% 93.03%
CHEMBL3401 O75469 Pregnane X receptor 88.87% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.52% 96.09%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.76% 81.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.70% 95.56%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.20% 83.10%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.70% 95.56%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.40% 85.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.08% 90.71%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 82.08% 88.84%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.75% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.62% 99.15%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 80.76% 87.67%
CHEMBL1949 P62937 Cyclophilin A 80.72% 98.57%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.65% 93.65%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.61% 98.05%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.60% 100.00%

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 16115401
LOTUS LTS0066149
wikiData Q27134901