Neocaesalpin L - Compound Card

Neocaesalpin L

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Neocaesalpin L

Structure
Zoomed Structure
  • Family: Plantae - Leguminosae/Fabaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpene
Canonical Smiles CC(=O)O[C@@H]1[C@@H]2[C@H](C[C@@]3(C(=CC(=O)O3)[C@@]2(C)O)O)[C@@]2([C@]([C@H]1OC(=O)C)(O)C(C)(C)CC[C@@H]2OC(=O)C)C
InChI InChI=1S/C26H36O11/c1-12(27)34-17-8-9-22(4,5)26(33)21(36-14(3)29)20(35-13(2)28)19-15(23(17,26)6)11-25(32)16(24(19,7)31)10-18(30)37-25/h10,15,17,19-21,31-33H,8-9,11H2,1-7H3/t15-,17-,19-,20+,21-,23-,24+,25+,26+/m0/s1
InChIKey OXWMFXBPLWSUMS-UPCXZGNHSA-N
Formula C26H36O11
HBA 11
HBD 3
MW 524.56
Rotatable Bonds 3
TPSA 165.89
LogP 0.91
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 37
Formal Charge 0
Fraction CSP3 0.77
Exact Mass 524.23
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Caesalpinia bonduc Leguminosae/Fabaceae Plantae 191881

Showing of synonyms

  • Essoung FRE, Mba'ning BM, et al. (2021). Antifeedant and ovicidal activities of a new cassane and other compounds from Caesalpinia welwitschiana Oliv. and Caesalpinia bonduc L. against Tuta absoluta (Lepidoptera: Gelechiidae).. Natural product research,2021, 35(24), 5681-5691. [View] [PubMed]
Pubchem: 102292460
Nmrshiftdb2: 70023427

No compound-protein relationship available.

Structure

SMILES: C1C(=O)OC(C=12)CC3C4C(CCC3C2)CCCC4

Level: 0

Mol. Weight: 524.56 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.17
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.76
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-1.76

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.41
Plasma Protein Binding
74.45
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
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
5.08
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.45
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.77
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.56
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
Safe
T. Pyriformis
-308.5
Rat (Acute)
3.77
Rat (Chronic Oral)
2.41
Fathead Minnow
4.07
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Toxic
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
438.24
Hydration Free Energy
-2.8
Log(D) at pH=7.4
1.05
Log(P)
1.89
Log S
-3.31
Log(Vapor Pressure)
-9.29
Melting Point
190.11
pKa Acid
6.18
pKa Basic
3.3

No predicted protein targets found for this compound.

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