Agnucastoside A - Compound Card

Agnucastoside A

Select a section from the left sidebar

Agnucastoside A

Structure
Zoomed Structure
  • Family: Plantae - Plantaginaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Monoterpene
Canonical Smiles OC/C=C(/CC/C=C(/C(=O)O[C@@H]1OC(CO)[C@H](C([C@@H]1O)O)O)\C)\C
InChI InChI=1S/C16H26O8/c1-9(6-7-17)4-3-5-10(2)15(22)24-16-14(21)13(20)12(19)11(8-18)23-16/h5-6,11-14,16-21H,3-4,7-8H2,1-2H3/b9-6+,10-5+/t11?,12-,13?,14+,16+/m1/s1
InChIKey QZIOPOIUZGGXKI-YDUGXWEMSA-N
Formula C16H26O8
HBA 8
HBD 5
MW 346.38
Rotatable Bonds 7
TPSA 136.68
LogP -1.01
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 24
Formal Charge 0
Fraction CSP3 0.69
Exact Mass 346.16
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Anarrhinum pedatum Plantaginaceae Plantae 2500742

Showing of synonyms

  • Beladjila K.A, Berrehal D, et al. (2019). Antiangiogenic Activity of Compounds Isolated from Anarrhinum pedatum. Journal of natural products, 2019, 82(3), 510-519. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 346.38 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.09
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.47
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.07

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.63
Plasma Protein Binding
46.7
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
3.56
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.79
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.02
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.31
Micronucleos
Safe
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
-1.72
Rat (Acute)
1.63
Rat (Chronic Oral)
3.02
Fathead Minnow
4.08
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
424.18
Hydration Free Energy
-19.19
Log(D) at pH=7.4
0.06
Log(P)
-0.27
Log S
-1.35
Log(Vapor Pressure)
-11.16
Melting Point
135.29
pKa Acid
6.91
pKa Basic
4.97
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 0.9170
4-alpha-glucanotransferase O87172 MALQ_THETH Thermus thermophilus 3 0.8717
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.8600
S-adenosylmethionine decarboxylase proenzyme P17707 DCAM_HUMAN Homo sapiens 3 0.8460
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8368
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 3 0.8310
Laminarinase Q9WXN1 Q9WXN1_THEMA Thermotoga maritima 3 0.7716
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 3 0.7649
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.7631
Regucalcin Q64374 RGN_MOUSE Mus musculus 3 0.7591
Gag-Pol polyprotein P0C6F2 POL_HV1LW Human immunodeficiency virus type 1 group M subtype B 3 0.7409
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 2 0.7382
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7336
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7310
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7292
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7248
Muconolactone Delta-isomerase Q8G9L0 Q8G9L0_RHOOP Rhodococcus opacus 2 0.7241
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7240
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7239
2-aminohexano-6-lactam racemase Q7M181 ACLR_ACHOB Achromobacter obae 2 0.7225
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7212
Carnitine O-acetyltransferase P47934 CACP_MOUSE Mus musculus 2 0.7200
Deacetoxycephalosporin C synthase P18548 CEFE_STRCL Streptomyces clavuligerus 2 0.7168
Cytochrome P450 Q93H81 Q93H81_STRAX Streptomyces avermitilis 2 0.7140
Beta-glucosidase 1A Q25BW5 BGL1A_PHACH Phanerodontia chrysosporium 3 0.7140
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7138
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7129
Glycogenin-1 P46976 GLYG_HUMAN Homo sapiens 3 0.7115
Ferrichrome outer membrane transporter/phage receptor P06971 FHUA_ECOLI Escherichia coli 3 0.7080
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7064
Glycogen synthase P0A6U8 GLGA_ECOLI Escherichia coli 3 0.7058
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 3 0.7044
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7036
Tachylectin-2 Q27084 TAL2_TACTR Tachypleus tridentatus 4 0.7021
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7009

Download SDF