Bianthracene III - Compound Card

Bianthracene III

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Bianthracene III

Structure
Zoomed Structure
  • Family: Plantae - Asphodelaceae
  • Kingdom: Plantae
  • Class: Quinone
    • Subclass: Bisanthraquinone
Canonical Smiles Cc1cc2Cc3cc(c(cc3C(=O)c2c(c1)O)O)c1c(C)cc(c2c1C(=O)c1cccc(c1C2=O)O)O
InChI InChI=1S/C30H20O7/c1-12-6-15-9-14-10-18(20(32)11-17(14)29(36)24(15)21(33)7-12)23-13(2)8-22(34)26-27(23)28(35)16-4-3-5-19(31)25(16)30(26)37/h3-8,10-11,31-34H,9H2,1-2H3
InChIKey IYSPOEKCVUDWQA-UHFFFAOYSA-N
Formula C30H20O7
HBA 7
HBD 4
MW 492.48
Rotatable Bonds 1
TPSA 132.13
LogP 4.7
Number Rings 6
Number Aromatic Rings 4
Heavy Atom Count 37
Formal Charge 0
Fraction CSP3 0.1
Exact Mass 492.12
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]

No compound-protein relationship available.

Structure

SMILES: c1cccc(C2=O)c1C(=O)c(c23)cccc3-c(cc4)cc(c45)Cc6c(C5=O)cccc6

Level: 1

Mol. Weight: 492.48 g/mol

Structure

SMILES: c1cccc(c12)C(=O)c3c(C2=O)cccc3

Level: 0

Mol. Weight: 492.48 g/mol

Structure

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

Level: 0

Mol. Weight: 492.48 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.67
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.9
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
0.45

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.27
Plasma Protein Binding
89.57
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-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
7.6
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.05
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.9
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.2
Micronucleos
Toxic
NR-AhR
Toxic
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Toxic
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-1130.48
Rat (Acute)
2.48
Rat (Chronic Oral)
3.28
Fathead Minnow
8.33
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Toxic

General Properties

Boiling Point
617.73
Hydration Free Energy
-3.13
Log(D) at pH=7.4
3.6
Log(P)
6.87
Log S
-7.29
Log(Vapor Pressure)
-10.75
Melting Point
337.04
pKa Acid
6.94
pKa Basic
5.6
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 0.9406
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase F6MZ55 F6MZ55_9FIRM Sporomusa ovata 3 0.9406
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Q04631 FNTA_RAT Rattus norvegicus 3 0.9098
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Q04631 FNTA_RAT Rattus norvegicus 3 0.9098
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 3 0.8820
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 3 0.8820
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8287
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8287
Casein kinase II subunit alpha P28523 CSK2A_MAIZE Zea mays 3 0.8277
Casein kinase II subunit alpha P28523 CSK2A_MAIZE Zea mays 3 0.8277
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.7911
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.7911
Protein ppBat Q8A8A4 Q8A8A4_BACTN Bacteroides thetaiotaomicron VPI-5482 3 0.7889
Protein ppBat Q8A8A4 Q8A8A4_BACTN Bacteroides thetaiotaomicron VPI-5482 3 0.7889
Vascular endothelial growth factor receptor 2 P35968 VGFR2_HUMAN Homo sapiens 3 0.7623
Vascular endothelial growth factor receptor 2 P35968 VGFR2_HUMAN Homo sapiens 3 0.7623
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7529
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7529
Flavin reductase (NADPH) P30043 BLVRB_HUMAN Homo sapiens 3 0.7506
Flavin reductase (NADPH) P30043 BLVRB_HUMAN Homo sapiens 3 0.7506
HTH-type transcriptional regulator QacR P0A0N4 QACR_STAAU Staphylococcus aureus 3 0.7479
HTH-type transcriptional regulator QacR P0A0N4 QACR_STAAU Staphylococcus aureus 3 0.7479
Calmodulin P62157 CALM_BOVIN Bos taurus 3 0.7436
Calmodulin P62157 CALM_BOVIN Bos taurus 3 0.7436
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 4 0.7432
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 4 0.7432
ALK tyrosine kinase receptor Q9UM73 ALK_HUMAN Homo sapiens 4 0.7407
ALK tyrosine kinase receptor Q9UM73 ALK_HUMAN Homo sapiens 4 0.7407
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 3 0.7349
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 3 0.7349
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7231
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7231
Thymidine phosphorylase P07650 TYPH_ECOLI Escherichia coli 4 0.7216
Thymidine phosphorylase P07650 TYPH_ECOLI Escherichia coli 4 0.7216
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 4 0.7185
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 4 0.7185
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.7166
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.7166
Thiamine-phosphate synthase P39594 THIE_BACSU Bacillus subtilis 3 0.7164
Thiamine-phosphate synthase P39594 THIE_BACSU Bacillus subtilis 3 0.7164
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 3 0.7128
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 3 0.7128
GCN5-related N-acetyltransferase B1YEL6 B1YEL6_EXIS2 Exiguobacterium sibiricum 3 0.7088
GCN5-related N-acetyltransferase B1YEL6 B1YEL6_EXIS2 Exiguobacterium sibiricum 3 0.7088
GCN5-related N-acetyltransferase B1YEL6 B1YEL6_EXIS2 Exiguobacterium sibiricum 3 0.7080
GCN5-related N-acetyltransferase B1YEL6 B1YEL6_EXIS2 Exiguobacterium sibiricum 3 0.7080
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 3 0.7047
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 3 0.7047
Aurora kinase A O14965 AURKA_HUMAN Homo sapiens 4 0.7020
Aurora kinase A O14965 AURKA_HUMAN Homo sapiens 4 0.7020
Lethal(3)malignant brain tumor-like protein 1 Q9Y468 LMBL1_HUMAN Homo sapiens 3 0.7018
Lethal(3)malignant brain tumor-like protein 1 Q9Y468 LMBL1_HUMAN Homo sapiens 3 0.7018

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