13(R)-hydroxypheophyton A - Compound Card

13(R)-hydroxypheophyton A

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13(R)-hydroxypheophyton 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@](O)(C(=O)OC)C(=O)c5c4C)C(=C3C)CC
InChI InChI=1S/C36H38N4O6/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)45-7)32(39-25)31-33-30(34(42)36(31,44)35(43)46-8)19(6)26(40-33)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,37,40,44H,1,10-12H2,2-8H3/t18-,22-,36+/m0/s1
InChIKey DOFYAVLOCYRMIV-JSFJPZALSA-N
Formula C36H38N4O6
HBA 8
HBD 3
MW 622.72
Rotatable Bonds 6
TPSA 147.26
LogP 6.31
Number Rings 6
Number Aromatic Rings 3
Heavy Atom Count 46
Formal Charge 0
Fraction CSP3 0.36
Exact Mass 622.28
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: 135471638

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: 622.72 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.64
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.760
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
55.1

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.170
Plasma Protein Binding
66.24
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
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
9.150
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Safe
Bioconcentration Factor
-0.330
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.970
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.280
Micronucleos
Toxic
NR-AhR
Safe
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
-102407.590
Rat (Acute)
2.810
Rat (Chronic Oral)
3.360
Fathead Minnow
142.340
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
4537.880
Hydration Free Energy
-2.920
Log(D) at pH=7.4
4.590
Log(P)
5.25
Log S
-5.01
Log(Vapor Pressure)
-245.97
Melting Point
288.12
pKa Acid
8.08
pKa Basic
3.75
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.9065
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.8041
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7491
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7432
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7208
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7207
Orf1a polyprotein Q692E5 Q692E5_CVHSA SARS coronavirus TJF 3 0.7064

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