Globimetulin B - Compound Card

Globimetulin B

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Globimetulin B

Structure
Zoomed Structure
  • Family: Plantae - Loranthaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpene
Canonical Smiles CC(=C)[C@@H]1CC[C@]2(C1C1CCC3[C@@]4([C@]1(C)[C@H](C2)O[C@@H]4CC1[C@]3(C)CC[C@@H](C1(C)C)O)C)C
InChI InChI=1S/C30H48O2/c1-17(2)18-11-13-27(5)16-24-29(7)19(25(18)27)9-10-20-28(6)14-12-22(31)26(3,4)21(28)15-23(32-24)30(20,29)8/h18-25,31H,1,9-16H2,2-8H3/t18-,19?,20?,21?,22-,23+,24-,25?,27+,28+,29-,30-/m0/s1
InChIKey XOTNBUCFUCBVPX-KIOCAATKSA-N
Formula C30H48O2
HBA 2
HBD 1
MW 440.71
Rotatable Bonds 1
TPSA 29.46
LogP 7.01
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 32
Formal Charge 0
Fraction CSP3 0.93
Exact Mass 440.37
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Globimetula dinklagei Loranthaceae Plantae 70883
2 Globimetula dinklagei Loranthaceae Plantae 70883

Showing of synonyms

  • Mkounga P, Maza HL, et al. (2016). New lupan-type triterpenoids.. Zeitschrift fur Naturforschung. C, Journal of biosciences,2016, 71(11-12), 381-386. [View] [PubMed]
  • Mfotie Njoya E, Maza HLD, et al. (2020). Selective cytotoxic activity of isolated compounds from Globimetula dinklagei and Phragmanthera capitata (Loranthaceae).. Zeitschrift fur Naturforschung. C, Journal of biosciences,2020, 75(5-6), 135-144. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C12C3C4CC5C(CCCC5)C3CCC2C6C(CC1O4)CCC6

Level: 0

Mol. Weight: 440.71 g/mol

Cytotoxic

Absorption

Caco-2 (logPapp)
-4.73
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.54
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.19

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.69
Plasma Protein Binding
77.85
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
12.65
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.71
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.14
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
5.87
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
Toxic
T. Pyriformis
-88.02
Rat (Acute)
2.11
Rat (Chronic Oral)
1.41
Fathead Minnow
3.89
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
412.82
Hydration Free Energy
-2.67
Log(D) at pH=7.4
7.08
Log(P)
8.03
Log S
-7.59
Log(Vapor Pressure)
-7.98
Melting Point
219.55
pKa Acid
12.22
pKa Basic
8.46
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.8026
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7843
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7104

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