Kirkinine C - Compound Card

Kirkinine C

Select a section from the left sidebar

Kirkinine C

Structure
Zoomed Structure
  • Family: Plantae - Thymelaeaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Daphnane Diterpene Ester
Canonical Smiles OC[C@@]12O[C@@H]1[C@@H]1[C@@H]3O[C@]45O[C@@]1([C@@H]1[C@]([C@H]2O)(O)C(=O)[C@@H](C1[C@H](C)CCCCCCCC/C=C\C=C\C=C\5)C)[C@H]([C@H]([C@]3(O4)C(=C)C)OC(=O)C)C
InChI InChI=1S/C39H54O10/c1-22(2)38-31(45-26(6)41)25(5)39-28-32-35(21-40,46-32)34(43)37(44)29(39)27(24(4)30(37)42)23(3)19-17-15-13-11-9-7-8-10-12-14-16-18-20-36(48-38,49-39)47-33(28)38/h10,12,14,16,18,20,23-25,27-29,31-34,40,43-44H,1,7-9,11,13,15,17,19,21H2,2-6H3/b12-10-,16-14+,20-18+/t23-,24-,25+,27?,28-,29+,31-,32-,33+,34+,35-,36+,37+,38-,39+/m1/s1
InChIKey FQJMNVDLTGAZDV-GCRIOHDXSA-N
Formula C39H54O10
HBA 10
HBD 3
MW 682.85
Rotatable Bonds 3
TPSA 144.28
LogP 4.46
Number Rings 7
Number Aromatic Rings 0
Heavy Atom Count 49
Formal Charge 0
Fraction CSP3 0.74
Exact Mass 682.37
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Synaptolepis kirkii Thymelaeaceae Plantae 2896602
2 Synaptolepis kirkii Thymelaeaceae Plantae 2896602

Showing of synonyms

  • He W, Cik M, et al. (2002). Neurotrophic and antileukemic daphnane diterpenoids from Synaptolepis kirkii. Bioorganic and Medicinal Chemistry,2002,10(10),3245-3255. [View] [PubMed]
  • He W, De Kimpe N. (2000). Study of biological active principles from Kenyan medicinal plants. PhD Thesis, University of Ghent, Belgium, 2000-2001. [View]

No compound-protein relationship available.

Structure

SMILES: C1C(=O)C2CC(O3)C3C(C(O4)C(O5)CC6)C6(O7)C2C1CCCCCCCCCC=CC=CC=CC457

Level: 0

Mol. Weight: 682.85 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.08
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.37
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
232.08

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.74
Plasma Protein Binding
81.17
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
8.39
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-2.11
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.29
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
8.43
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
-425350.26
Rat (Acute)
4.28
Rat (Chronic Oral)
3.13
Fathead Minnow
547.74
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
44811.22
Hydration Free Energy
-2.92
Log(D) at pH=7.4
4.1
Log(P)
6.38
Log S
-5.44
Log(Vapor Pressure)
-1419.08
Melting Point
183.61
pKa Acid
2.49
pKa Basic
1.69
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.9070
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.9070

Download SDF