Zeorin - Compound Card

Zeorin

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Zeorin

Structure
Zoomed Structure
  • Family: Plantae - Guttiferae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpene
Canonical Smiles O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)CCC3)C)CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H]2C(O)(C)C
InChI InChI=1S/C30H52O2/c1-25(2)14-9-15-28(6)23-11-10-22-27(5)16-12-19(26(3,4)32)20(27)13-17-29(22,7)30(23,8)18-21(31)24(25)28/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,24-,27-,28+,29+,30+/m0/s1
InChIKey KYBLAIAGFNCVHL-PMVHANJISA-N
Formula C30H52O2
HBA 2
HBD 2
MW 444.74
Rotatable Bonds 1
TPSA 40.46
LogP 7.22
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 32
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 444.4
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Garcinia nobilis Guttiferae Plantae 469933

Showing of synonyms

  • Fouotsa H, Dzoyem JP, et al. (2021). Antiproliferative activity of a new xanthone derivative from leaves of Garcinia nobilis Engl.. Natural product research,2021, 35(24), 5604-5611. [View] [PubMed]
Pubchem: 159931
Chebi: 67966
Nmrshiftdb2: 60071083
Metabolights: MTBLC67966

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCCC5

Level: 0

Mol. Weight: 444.74 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.79
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.47
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.68

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.48
Plasma Protein Binding
86.8
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
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
11.24
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.16
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.84
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
5.65
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
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
-49.77
Rat (Acute)
2.27
Rat (Chronic Oral)
1.54
Fathead Minnow
3.84
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
405.61
Hydration Free Energy
-2.82
Log(D) at pH=7.4
6.95
Log(P)
6.9
Log S
-6.83
Log(Vapor Pressure)
-8.44
Melting Point
264.74
pKa Acid
12.41
pKa Basic
8.56
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7959
Enoyl-[acyl-carrier-protein] reductase [NADH] P9WGR1 INHA_MYCTU Mycobacterium tuberculosis 3 0.7917
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7618

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