Morisecoiridoic acid A - Compound Card

Morisecoiridoic acid A

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Morisecoiridoic acid A

Structure
Zoomed Structure
  • Family: Plantae - Rubiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Monoterpene
Canonical Smiles OC[C@@H]([C@H]1[C@H](O)C[C@]([C@H]1C(=O)O)(C)O)C(=O)OC
InChI InChI=1S/C11H18O7/c1-11(17)3-6(13)7(8(11)9(14)15)5(4-12)10(16)18-2/h5-8,12-13,17H,3-4H2,1-2H3,(H,14,15)/t5-,6+,7-,8+,11-/m0/s1
InChIKey XQVHPQAJEPQJQP-GMKFNJPYSA-N
Formula C11H18O7
HBA 6
HBD 4
MW 262.26
Rotatable Bonds 4
TPSA 124.29
LogP -1.4
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 18
Formal Charge 0
Fraction CSP3 0.82
Exact Mass 262.11
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Morinda asteroscepa Rubiaceae Plantae 43521

Showing of synonyms

  • Zandi L, Makungu M, et al. (2020). Secoiridoids and Iridoids from Morinda asteroscepa. Journal of natural products,2020, 83(9), 2641-2646. [View] [PubMed]
Pubchem: 162657898

No compound-protein relationship available.

Structure

SMILES: C1CCCC1

Level: 0

Mol. Weight: 262.26 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.61
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.84
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-4.33

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.1
Plasma Protein Binding
60.29
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
4.22
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.29
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.47
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.51
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)
1.87
Rat (Chronic Oral)
2.22
Fathead Minnow
2.96
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
322.47
Hydration Free Energy
-9.22
Log(D) at pH=7.4
-3.25
Log(P)
-1.27
Log S
-0.35
Log(Vapor Pressure)
-10.15
Melting Point
144.13
pKa Acid
2.84
pKa Basic
5.93
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 3 0.8620
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7921
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.7598
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.7390

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