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Benastatin D

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 b81e41fc-3c1b-4b6f-b8aa-a26c4d2aa5a3
Taxonomy Benzenoids > Phenanthrenes and derivatives
IUPAC Name 1,7,9,11-tetrahydroxy-13,13-dimethyl-3-pentyl-5,6-dihydrobenzo[a]tetracen-8-one
SMILES (Canonical) CCCCCC1=CC2=C(C3=CC4=C(C(=C3CC2)O)C(=O)C5=C(C4(C)C)C=C(C=C5O)O)C(=C1)O
SMILES (Isomeric) CCCCCC1=CC2=C(C3=CC4=C(C(=C3CC2)O)C(=O)C5=C(C4(C)C)C=C(C=C5O)O)C(=C1)O
InChI InChI=1S/C29H30O5/c1-4-5-6-7-15-10-16-8-9-18-19(24(16)22(31)11-15)14-21-26(27(18)33)28(34)25-20(29(21,2)3)12-17(30)13-23(25)32/h10-14,30-33H,4-9H2,1-3H3
InChI Key GLNSGIZGIVNPCR-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H30O5
Molecular Weight 458.50 g/mol
Exact Mass 458.20932405 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 7.70
Atomic LogP (AlogP) 5.88
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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150151-89-6
6,13-Dihydro-13,13-dimethyl-3-pentyl-1,7,9,11-tetrahydroxybenzo(a)naphthacen-8(5H)-one
1,7,9,11-tetrahydroxy-13,13-dimethyl-3-pentyl-5,6-dihydrobenzo[a]tetracen-8-one
DTXSID70164481
Benzo(a)naphthacen-8(5H)-one, 6,13-dihydro-13,13-dimethyl-3-pentyl-1,7,9,11-tetrahydroxy-

2D Structure

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2D Structure of Benastatin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9932 99.32%
Caco-2 + 0.5092 50.92%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8009 80.09%
OATP2B1 inhibitior - 0.5627 56.27%
OATP1B1 inhibitior + 0.7767 77.67%
OATP1B3 inhibitior + 0.9008 90.08%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8759 87.59%
P-glycoprotein inhibitior + 0.6925 69.25%
P-glycoprotein substrate + 0.5236 52.36%
CYP3A4 substrate + 0.6717 67.17%
CYP2C9 substrate - 0.8150 81.50%
CYP2D6 substrate - 0.8024 80.24%
CYP3A4 inhibition - 0.5729 57.29%
CYP2C9 inhibition - 0.6519 65.19%
CYP2C19 inhibition - 0.7118 71.18%
CYP2D6 inhibition - 0.8651 86.51%
CYP1A2 inhibition + 0.6230 62.30%
CYP2C8 inhibition + 0.6841 68.41%
CYP inhibitory promiscuity - 0.5408 54.08%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8911 89.11%
Carcinogenicity (trinary) Non-required 0.7147 71.47%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.7625 76.25%
Skin irritation - 0.7573 75.73%
Skin corrosion - 0.9488 94.88%
Ames mutagenesis - 0.5554 55.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7017 70.17%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6234 62.34%
skin sensitisation - 0.8043 80.43%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.5441 54.41%
Acute Oral Toxicity (c) III 0.7455 74.55%
Estrogen receptor binding + 0.8832 88.32%
Androgen receptor binding + 0.6581 65.81%
Thyroid receptor binding + 0.6523 65.23%
Glucocorticoid receptor binding + 0.8380 83.80%
Aromatase binding + 0.7883 78.83%
PPAR gamma + 0.7955 79.55%
Honey bee toxicity - 0.8945 89.45%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6783 67.83%
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 99.50% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.88% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 98.04% 91.49%
CHEMBL236 P41143 Delta opioid receptor 96.22% 99.35%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.14% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.14% 95.17%
CHEMBL233 P35372 Mu opioid receptor 94.92% 97.93%
CHEMBL240 Q12809 HERG 94.47% 89.76%
CHEMBL1929 P47989 Xanthine dehydrogenase 92.01% 96.12%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.96% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.07% 96.38%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 90.30% 92.68%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.29% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.09% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.88% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.03% 89.00%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 86.50% 95.52%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.43% 100.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 86.33% 95.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.78% 95.89%
CHEMBL5805 Q9NR97 Toll-like receptor 8 84.97% 96.25%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.58% 93.40%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.50% 92.86%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.17% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.94% 92.94%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 83.10% 91.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.94% 97.09%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.58% 96.37%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.47% 96.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.80% 95.89%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.67% 80.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.20% 96.00%
CHEMBL4208 P20618 Proteasome component C5 80.56% 90.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.53% 96.21%

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 197349
LOTUS LTS0140019
wikiData Q83033559