Bianthracene IV - Compound Card

Bianthracene IV

Select a section from the left sidebar

Bianthracene IV

Structure
Zoomed Structure
  • Family: Plantae - Asphodelaceae
  • Kingdom: Plantae
  • Class: Quinone
    • Subclass: Bisanthraquinone
Canonical Smiles Cc1cc(O)c2c(c1)Cc1c(C2=O)c(O)c(cc1)C1(O)c2cccc(c2C(=O)c2c1cc(C)cc2O)O
InChI InChI=1S/C30H22O7/c1-13-8-16-12-15-6-7-18(27(34)24(15)28(35)23(16)21(32)10-13)30(37)17-4-3-5-20(31)25(17)29(36)26-19(30)9-14(2)11-22(26)33/h3-11,31-34,37H,12H2,1-2H3
InChIKey FQSPXURLGCEPEK-UHFFFAOYSA-N
Formula C30H22O7
HBA 7
HBD 5
MW 494.5
Rotatable Bonds 1
TPSA 135.29
LogP 4.09
Number Rings 6
Number Aromatic Rings 4
Heavy Atom Count 37
Formal Charge 0
Fraction CSP3 0.13
Exact Mass 494.14
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Aloe saponaria Asphodelaceae Plantae 1155789

Showing of synonyms

  • Dagne E. (1996). Review of the chemistry of Aloes of Africa. Bulletin of the Chemical Society of Ethiopia,1996,10(1),89-103. [View] [PubMed]
Pubchem: 163004893

No compound-protein relationship available.

Structure

SMILES: c1cccc(C2=O)c1C(c(c23)cccc3)c(c4)ccc(c45)Cc6c(C5=O)cccc6

Level: 1

Mol. Weight: 494.5 g/mol

Structure

SMILES: c1cccc(c12)Cc3c(C2=O)cccc3

Level: 0

Mol. Weight: 494.5 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.09
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-5.11
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
0.49

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.24
Plasma Protein Binding
86.89
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Inhibitor
CYP 2C9 Substrate
Substrate
CYP 2D6 Inhibitor
Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
7.54
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.49
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.66
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.81
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-1075.35
Rat (Acute)
2.42
Rat (Chronic Oral)
4.2
Fathead Minnow
7.48
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Toxic

General Properties

Boiling Point
579.06
Hydration Free Energy
-3.28
Log(D) at pH=7.4
3.75
Log(P)
6.95
Log S
-5.56
Log(Vapor Pressure)
-8.84
Melting Point
252.37
pKa Acid
8.73
pKa Basic
4.74
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase F6MZ55 F6MZ55_9FIRM Sporomusa ovata 3 0.8883
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase F6MZ55 F6MZ55_9FIRM Sporomusa ovata 3 0.8883
E3 ubiquitin-protein ligase Mdm2 P56273 MDM2_XENLA Xenopus laevis 3 0.8795
E3 ubiquitin-protein ligase Mdm2 P56273 MDM2_XENLA Xenopus laevis 3 0.8795
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.8696
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.8696
Na(+):neurotransmitter symporter (Snf family) O67854 O67854_AQUAE Aquifex aeolicus 3 0.8528
Na(+):neurotransmitter symporter (Snf family) O67854 O67854_AQUAE Aquifex aeolicus 3 0.8528
Flavin reductase (NADPH) P30043 BLVRB_HUMAN Homo sapiens 3 0.8513
Flavin reductase (NADPH) P30043 BLVRB_HUMAN Homo sapiens 3 0.8513
HTH-type transcriptional regulator QacR P0A0N3 QACR_STAAM Staphylococcus aureus 3 0.8404
HTH-type transcriptional regulator QacR P0A0N3 QACR_STAAM Staphylococcus aureus 3 0.8404
Streptogramin A acetyltransferase P50870 VATD_ENTFC Enterococcus faecium 3 0.8103
Streptogramin A acetyltransferase P50870 VATD_ENTFC Enterococcus faecium 3 0.8103
Casein kinase II subunit alpha P28523 CSK2A_MAIZE Zea mays 3 0.7999
Casein kinase II subunit alpha P28523 CSK2A_MAIZE Zea mays 3 0.7999
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 3 0.7932
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 3 0.7932
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 4 0.7916
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 4 0.7916
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7772
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7772
Ribosomal protein S6 kinase beta-1 P23443 KS6B1_HUMAN Homo sapiens 4 0.7739
Ribosomal protein S6 kinase beta-1 P23443 KS6B1_HUMAN Homo sapiens 4 0.7739
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.7728
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.7728
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7639
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7639
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 3 0.7569
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 3 0.7569
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7551
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7551
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 3 0.7423
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 3 0.7423
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7357
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7357
Aldo-keto reductase family 1 member B1 P80276 ALDR_PIG Sus scrofa 3 0.7354
Aldo-keto reductase family 1 member B1 P80276 ALDR_PIG Sus scrofa 3 0.7354
Prostaglandin E synthase 2 Q9N0A4 PGES2_MACFA Macaca fascicularis 3 0.7331
Prostaglandin E synthase 2 Q9N0A4 PGES2_MACFA Macaca fascicularis 3 0.7331
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7320
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7320
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7312
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7312
E3 ubiquitin-protein ligase Mdm2 Q00987 MDM2_HUMAN Homo sapiens 3 0.7247
E3 ubiquitin-protein ligase Mdm2 Q00987 MDM2_HUMAN Homo sapiens 3 0.7247
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.7235
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.7235
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7184
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7184
Dipeptidyl peptidase 4 P27487 DPP4_HUMAN Homo sapiens 3 0.7158
Dipeptidyl peptidase 4 P27487 DPP4_HUMAN Homo sapiens 3 0.7158
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7092
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7092
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7056
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7056
cGMP-dependent 3',5'-cyclic phosphodiesterase O00408 PDE2A_HUMAN Homo sapiens 3 0.7023
cGMP-dependent 3',5'-cyclic phosphodiesterase O00408 PDE2A_HUMAN Homo sapiens 3 0.7023

Download SDF