Cardiopetaline - Compound Card

Cardiopetaline

Select a section from the left sidebar

Cardiopetaline

Structure
Zoomed Structure
  • Family: Plantae - Ranunculaceae
  • Kingdom: Plantae
  • Class: Alkaloid
    • Subclass: Diterpernoid Alkaloid
Canonical Smiles CCN1C[C@]2(C)CCC(C34[C@@H]1C(C[C@H]23)[C@@]1(O)CCC2C[C@@H]4[C@@H]1C2O)O
InChI InChI=1S/C21H33NO3/c1-3-22-10-19(2)6-5-15(23)21-12-8-11-4-7-20(25,16(12)17(11)24)13(18(21)22)9-14(19)21/h11-18,23-25H,3-10H2,1-2H3/t11?,12-,13?,14-,15?,16-,17?,18+,19+,20+,21?/m1/s1
InChIKey RQWUCKAGEHUROY-XKPOVMHPSA-N
Formula C21H33NO3
HBA 4
HBD 3
MW 347.5
Rotatable Bonds 1
TPSA 63.93
LogP 1.63
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 25
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 347.25
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Delphinium cossonianum Ranunculaceae Plantae 984875

Showing of synonyms

  • De La Fuente G, Gavin JA, et al. (1993). Three diterpenoid alkaloids from delphinium cossonianum. Phytochemistry,1993,34(2),553-558. [View]
Pubchem: 5459237

No compound-protein relationship available.

Structure

SMILES: C1C(C2)CCC(C2C1C345)C6C3NCC(C4C6)CCC5

Level: 0

Mol. Weight: 347.5 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.84
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.07
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.78

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.33
Plasma Protein Binding
45.3
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
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
12.43
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.66
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-1.1
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
5.54
Micronucleos
Toxic
NR-AhR
Safe
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
-5.34
Rat (Acute)
2.68
Rat (Chronic Oral)
2.18
Fathead Minnow
3.63
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
378.11
Hydration Free Energy
-5.86
Log(D) at pH=7.4
1.19
Log(P)
2.36
Log S
-2.92
Log(Vapor Pressure)
-8.33
Melting Point
184.8
pKa Acid
8.24
pKa Basic
9.58
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.8081
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.8081
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7884
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7884
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7592
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7592
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7444
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7444
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7179
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7179
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7013
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7013

Download SDF