Conessidine - Compound Card

Conessidine

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Conessidine

Structure
Zoomed Structure
  • Family: Plantae - Apocynaceae
  • Kingdom: Plantae
  • Class: Alkaloid
Canonical Smiles CN[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N=C2)C)C1)C
InChI InChI=1S/C22H34N2/c1-14-18-6-7-20-17-5-4-15-12-16(23-3)8-10-21(15,2)19(17)9-11-22(18,20)13-24-14/h4,13-14,16-20,23H,5-12H2,1-3H3/t14-,16-,17+,18+,19-,20-,21-,22-/m0/s1
InChIKey CHMBCKMSXBNZSX-QLPKIABKSA-N
Formula C22H34N2
HBA 2
HBD 1
MW 326.53
Rotatable Bonds 1
TPSA 24.39
LogP 4.61
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 24
Formal Charge 0
Fraction CSP3 0.86
Exact Mass 326.27
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Pachypodium lamerei Apocynaceae Plantae 69385

Showing of synonyms

  • Mina S.A, Mohamed S.A, et al. (2020). LC-ESI-MS/MS profiling of alkaloids and antiproliferative activity of Pachypoduim lamerei drake leaves. Natural product research, 2020, 34(9), 1292-1296. [View] [PubMed]
Pubchem: 22214027
Nmrshiftdb2: 70081390

No compound-protein relationship available.

Structure

SMILES: C1=NCC(C123)CCC2C4C(CC3)C5C(=CC4)CCCC5

Level: 0

Mol. Weight: 326.53 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.8
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.54
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.14

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.09
Plasma Protein Binding
56.22
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
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
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
18.69
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.19
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.04
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
5.72
Micronucleos
Safe
NR-AhR
Safe
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
-4.38
Rat (Acute)
2.66
Rat (Chronic Oral)
1.28
Fathead Minnow
3.92
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
375.14
Hydration Free Energy
-3.84
Log(D) at pH=7.4
3.95
Log(P)
4.46
Log S
-5.08
Log(Vapor Pressure)
-5.86
Melting Point
159.57
pKa Acid
12.96
pKa Basic
10.45
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.8661
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 3 0.7662
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7597
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7450
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7411
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7283
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7164
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7114
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7012

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