Names
16-Hydroxy-16,22-dihydroapparicine
16-hydroxy-16,22-dihydroapparicine
(12S,13S,14E)-14-Ethylidene-12-methyl-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraen-12-ol
Attributes
Canonical SMILES
InChI
Molecule Class:
TPSA:
#RotBonds:
MW:
HBD:
HBA:
logP:
Chemical Formula:
Species
Species
Place of Collection
NCBI Taxonomy
Voucher Specimen
T. divaricata
China, Japan, Thailand, Bangladesh, Vienna
52861
BBP0671
External Databases
ZINC:
ZINC000033955358
References
Accumulation of indole alkaloids in a suspension culture of Tabernaemontana divaricata.
Planta Med
,
1988
(
PMID 17265301
).
Compound-Protein Relationships
No relationship found
Compound Activities
No activity found
Predicted NMR Spectral Data
Predicted MS Fragmentation Patternn
Predicted ADMET Properties
Category
Property Name
Predicted Value
Absorption
Caco-2 (logPaap)
-5.13
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.81
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.97
Distribution
Blood-Brain Barrier (Central Nervous System)
-2.49
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.48
Plasma Protein Binding
59.73
Steady State Volume of Distribution
4.71
Metabolism
Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 substrate
Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 substrate
Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Inhibitor
CYP 2D6 Substrate
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor
Excretion
Clearance
9.96
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
Half-Life < 3hs
Toxicity
AMES Mutagenesis
Toxic
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.34
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I
Safe
Eye Corrosion
Safe
Eye irritation
Safe
Maximum Tolerated Dose
-0.79
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.94
Micronucleos
Toxic
NR-AhR
Toxic
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
1.37
Rat (Acute)
2.81
Rat (Chronic Oral)
2.12
Fathead Minnow
4.34
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ATAD5
Safe
SR-ARE
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe
General Properties
Boiling Point
366.45
Hydration Free Energy
-8.35
Log(D) at pH=7.4
2.48
Log(P)
2.65
Log S
-2.95
Log(Vapor Pressure)
-8.03
Melting Point
180.65
pKa Acid
10.45
pKa Basic
8.1