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Benastatin 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 51eaae4e-a917-412d-9f92-cb1066eaaad1
Taxonomy Benzenoids > Phenanthrenes and derivatives
IUPAC Name 1,7,9,11-tetrahydroxy-13,13-dimethyl-8-oxo-3-pentyl-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
SMILES (Canonical) CCCCCC1=C(C(=C2C(=C1)CCC3=C(C4=C(C=C32)C(C5=C(C4=O)C(=CC(=C5)O)O)(C)C)O)O)C(=O)O
SMILES (Isomeric) CCCCCC1=C(C(=C2C(=C1)CCC3=C(C4=C(C=C32)C(C5=C(C4=O)C(=CC(=C5)O)O)(C)C)O)O)C(=O)O
InChI InChI=1S/C30H30O7/c1-4-5-6-7-14-10-15-8-9-17-18(22(15)27(34)23(14)29(36)37)13-20-25(26(17)33)28(35)24-19(30(20,2)3)11-16(31)12-21(24)32/h10-13,31-34H,4-9H2,1-3H3,(H,36,37)
InChI Key FUKMCLKFEWEFSC-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C30H30O7
Molecular Weight 502.60 g/mol
Exact Mass 502.19915329 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 7.80
Atomic LogP (AlogP) 5.58
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 5

Synonyms

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138968-86-2
1,7,9,11-tetrahydroxy-13,13-dimethyl-8-oxo-3-pentyl-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
Benzo[a]naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-1,7,9,11-tetrahydroxy-13,13-dimethyl-8-oxo-3-pentyl-
Benastatin-B
DTXSID90160849
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-13,13-dimethyl-8-oxo-3-pentyl-1,7,9,11-tetrahydroxy-

2D Structure

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2D Structure of Benastatin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9815 98.15%
Caco-2 - 0.6619 66.19%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8607 86.07%
OATP2B1 inhibitior - 0.5634 56.34%
OATP1B1 inhibitior + 0.8267 82.67%
OATP1B3 inhibitior + 0.8257 82.57%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7926 79.26%
P-glycoprotein inhibitior + 0.5940 59.40%
P-glycoprotein substrate + 0.5367 53.67%
CYP3A4 substrate + 0.6467 64.67%
CYP2C9 substrate - 0.6310 63.10%
CYP2D6 substrate - 0.8874 88.74%
CYP3A4 inhibition - 0.6723 67.23%
CYP2C9 inhibition - 0.7749 77.49%
CYP2C19 inhibition - 0.8513 85.13%
CYP2D6 inhibition - 0.9290 92.90%
CYP1A2 inhibition - 0.6048 60.48%
CYP2C8 inhibition + 0.8008 80.08%
CYP inhibitory promiscuity - 0.7982 79.82%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9411 94.11%
Carcinogenicity (trinary) Non-required 0.7238 72.38%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.7750 77.50%
Skin irritation - 0.7312 73.12%
Skin corrosion - 0.9437 94.37%
Ames mutagenesis - 0.5391 53.91%
Human Ether-a-go-go-Related Gene inhibition + 0.6788 67.88%
Micronuclear - 0.8500 85.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8423 84.23%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7159 71.59%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.6703 67.03%
Acute Oral Toxicity (c) III 0.5281 52.81%
Estrogen receptor binding + 0.8226 82.26%
Androgen receptor binding + 0.6120 61.20%
Thyroid receptor binding + 0.5601 56.01%
Glucocorticoid receptor binding + 0.8187 81.87%
Aromatase binding + 0.7329 73.29%
PPAR gamma + 0.6981 69.81%
Honey bee toxicity - 0.9111 91.11%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5125 51.25%
Fish aquatic toxicity + 1.0000 100.00%

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 99.64% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.36% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 97.02% 91.49%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.70% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.68% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.34% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.92% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.38% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.94% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.41% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.32% 89.00%
CHEMBL236 P41143 Delta opioid receptor 89.02% 99.35%
CHEMBL1929 P47989 Xanthine dehydrogenase 88.37% 96.12%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 87.78% 95.64%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.37% 99.23%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 87.00% 91.79%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 86.90% 94.42%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.42% 93.40%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 84.36% 80.00%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.46% 96.25%
CHEMBL340 P08684 Cytochrome P450 3A4 82.30% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.30% 97.09%
CHEMBL4208 P20618 Proteasome component C5 81.98% 90.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.96% 93.00%
CHEMBL3194 P02766 Transthyretin 81.81% 90.71%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.56% 93.99%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.08% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.93% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.08% 96.95%
CHEMBL2535 P11166 Glucose transporter 80.02% 98.75%

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 126409
LOTUS LTS0064954
wikiData Q75070309