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Verticillin

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 59d891d7-da23-490d-9ca8-ed076a2c0a97
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
SMILES (Canonical) CC12C(=O)N3C4C(CC3(C(=O)N1C)SS2)(C5=CC=CC=C5N4)C67CC89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SS9)C)C
SMILES (Isomeric) C[C@]12C(=O)N3[C@@H]4[C@](C[C@@]3(C(=O)N1C)SS2)(C5=CC=CC=C5N4)[C@]67C[C@]89C(=O)N([C@](C(=O)N8[C@H]6NC1=CC=CC=C71)(SS9)C)C
InChI InChI=1S/C30H28N6O4S4/c1-25-21(37)35-19-27(15-9-5-7-11-17(15)31-19,13-29(35,43-41-25)23(39)33(25)3)28-14-30-24(40)34(4)26(2,42-44-30)22(38)36(30)20(28)32-18-12-8-6-10-16(18)28/h5-12,19-20,31-32H,13-14H2,1-4H3/t19-,20-,25+,26+,27+,28+,29+,30+/m1/s1
InChI Key PVVLIIZIQXDFSP-PNVYSBBASA-N
Popularity 16 references in papers

Physical and Chemical Properties

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Molecular Formula C30H28N6O4S4
Molecular Weight 664.90 g/mol
Exact Mass 664.10548809 g/mol
Topological Polar Surface Area (TPSA) 207.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.39
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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Verticillins
11,11'-Dideoxyverticillin A
12795-76-5
CHEMBL2172426
UNII-BDQ3M208XA
BDQ3M208XA
(1S,3R,11R,14S)-3-[(1S,3R,11R,14S)-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
ZH-4B
L03PG2D98P
SCHEMBL20796090
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Verticillin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8669 86.69%
Caco-2 - 0.7938 79.38%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Mitochondria 0.6829 68.29%
OATP2B1 inhibitior - 0.7167 71.67%
OATP1B1 inhibitior + 0.9205 92.05%
OATP1B3 inhibitior + 0.9364 93.64%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8294 82.94%
BSEP inhibitior + 0.8850 88.50%
P-glycoprotein inhibitior + 0.7267 72.67%
P-glycoprotein substrate - 0.6123 61.23%
CYP3A4 substrate + 0.6356 63.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8055 80.55%
CYP3A4 inhibition + 0.6859 68.59%
CYP2C9 inhibition - 0.5505 55.05%
CYP2C19 inhibition - 0.5848 58.48%
CYP2D6 inhibition - 0.8724 87.24%
CYP1A2 inhibition - 0.7720 77.20%
CYP2C8 inhibition - 0.9360 93.60%
CYP inhibitory promiscuity - 0.7095 70.95%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6022 60.22%
Eye corrosion - 0.9841 98.41%
Eye irritation - 0.9123 91.23%
Skin irritation - 0.7715 77.15%
Skin corrosion - 0.9223 92.23%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7988 79.88%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation - 0.8459 84.59%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.6544 65.44%
Acute Oral Toxicity (c) III 0.5027 50.27%
Estrogen receptor binding + 0.7382 73.82%
Androgen receptor binding + 0.7887 78.87%
Thyroid receptor binding + 0.6651 66.51%
Glucocorticoid receptor binding + 0.6247 62.47%
Aromatase binding + 0.5980 59.80%
PPAR gamma + 0.7291 72.91%
Honey bee toxicity - 0.9025 90.25%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9755 97.55%

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
CHEMBL2581 P07339 Cathepsin D 98.41% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.56% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.85% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.80% 85.14%
CHEMBL3524 P56524 Histone deacetylase 4 90.91% 92.97%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.98% 88.56%
CHEMBL255 P29275 Adenosine A2b receptor 87.73% 98.59%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.71% 99.23%
CHEMBL4208 P20618 Proteasome component C5 86.06% 90.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.69% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.60% 93.40%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 85.03% 85.49%
CHEMBL1914 P06276 Butyrylcholinesterase 84.90% 95.00%
CHEMBL1937 Q92769 Histone deacetylase 2 84.46% 94.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.82% 82.69%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.74% 96.39%
CHEMBL220 P22303 Acetylcholinesterase 80.45% 94.45%

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 3084126
LOTUS LTS0161401
wikiData Q15720554