(S)-pheophyton A - Compound Card

(S)-pheophyton A

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(S)-pheophyton A

Structure
Zoomed Structure
  • Family: Plantae - Rutaceae
  • Kingdom: Plantae
  • Class: Chlorophyll
    • Subclass: Pheophyton
Canonical Smiles COC(=O)CC[C@H]1[C@H](C)/C/2=C/c3[nH]c(c(c3C)C=C)/C=C/3\N=C(/C=c/4\[nH]c5=C(C1=N2)[C@H](C(=O)OC)C(=O)c5c4C)C(=C3C)CC
InChI InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,37,40H,1,10-12H2,2-8H3/t18-,22-,32-/m0/s1
InChIKey IWKYEJKHXKRZIJ-GANKUMKJSA-N
Formula C36H38N4O5
HBA 7
HBD 2
MW 606.72
Rotatable Bonds 6
TPSA 127.03
LogP 7.21
Number Rings 6
Number Aromatic Rings 3
Heavy Atom Count 45
Formal Charge 0
Fraction CSP3 0.36
Exact Mass 606.28
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Clausena anisata Rutaceae Plantae 159034

Showing of synonyms

  • Tatsimo SJN, Tamokou JDD, et al. (2015). LC-MS guided isolation of antibacterial and cytotoxic constituents from Clausena anisata. Med Chem Res, 2015, 24, 1468–1479. [View]
Pubchem: 135450876

No compound-protein relationship available.

Structure

SMILES: O=C1Cc(c2c13)c4nc(CC4)cc5ccc([nH]5)cc6ccc(n6)cc(c3)[nH]2

Level: 0

Mol. Weight: 606.72 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.57
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.770
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
38.54

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.320
Plasma Protein Binding
68.39
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
Substrate
CYP 2C9 Inhibitor
Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
9.000
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.070
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-1.170
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.450
Micronucleos
Toxic
NR-AhR
Toxic
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
-72288.880
Rat (Acute)
2.850
Rat (Chronic Oral)
2.920
Fathead Minnow
104.770
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Toxic
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
1831.700
Hydration Free Energy
-2.920
Log(D) at pH=7.4
4.700
Log(P)
6.57
Log S
-5.61
Log(Vapor Pressure)
-142.82
Melting Point
287.54
pKa Acid
9.76
pKa Basic
3.52
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.8092
Gag-Pol polyprotein P05896 POL_SIVM1 Simian immunodeficiency virus 3 0.7486
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7448
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7336
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7287
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 2 0.7270
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7255
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7241
Orf1a polyprotein Q692E5 Q692E5_CVHSA SARS coronavirus TJF 3 0.7210
Glutathione S-transferase P P09211 GSTP1_HUMAN Homo sapiens 2 0.7176

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