Morisecoiridoic acid B - Compound Card

Morisecoiridoic acid B

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Morisecoiridoic acid B

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)OC(=O)C)C(=O)OC
InChI InChI=1S/C13H20O8/c1-6(15)21-13(2)4-8(16)9(10(13)11(17)18)7(5-14)12(19)20-3/h7-10,14,16H,4-5H2,1-3H3,(H,17,18)/t7-,8+,9-,10+,13-/m0/s1
InChIKey QCERGTXXLQOMSH-VNCLEBCXSA-N
Formula C13H20O8
HBA 7
HBD 3
MW 304.3
Rotatable Bonds 5
TPSA 130.36
LogP -0.83
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 21
Formal Charge 0
Fraction CSP3 0.77
Exact Mass 304.12
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: 162655721

No compound-protein relationship available.

Structure

SMILES: C1CCCC1

Level: 0

Mol. Weight: 304.3 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.46
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.02
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.99

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.14
Plasma Protein Binding
59.09
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
6.38
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
-0.12
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.64
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.47
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
6.93
Rat (Acute)
1.88
Rat (Chronic Oral)
2.17
Fathead Minnow
3.32
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
386.13
Hydration Free Energy
-8.75
Log(D) at pH=7.4
-2.42
Log(P)
-0.8
Log S
-0.63
Log(Vapor Pressure)
-9.8
Melting Point
149.79
pKa Acid
3.61
pKa Basic
5.14
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8943
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 3 0.7990
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.7393
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.7368
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.7141
Beta-glucosidase 1A Q25BW5 BGL1A_PHACH Phanerodontia chrysosporium 3 0.7008

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