Globimetulin A - Compound Card

Globimetulin A

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Globimetulin A

Structure
Zoomed Structure
  • Family: Plantae - Loranthaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpene
Canonical Smiles CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(C1(C)C)C[C@@H]1[C@@]3(C2CCC2[C@]3([C@@H](O1)C[C@@]1(C2[C@@H](CC1)C(=C)C)C)C)C)C
InChI InChI=1S/C52H90O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-46(53)55-43-33-35-50(7)41-31-30-40-47-39(38(2)3)32-34-49(47,6)37-45-51(40,8)52(41,9)44(54-45)36-42(50)48(43,4)5/h39-45,47H,2,10-37H2,1,3-9H3/t39-,40?,41?,42?,43-,44+,45-,47?,49+,50+,51-,52-/m0/s1
InChIKey NRKYCSJZOOVFKS-QULOGHBISA-N
Formula C52H90O3
HBA 3
HBD 0
MW 763.29
Rotatable Bonds 22
TPSA 35.53
LogP 15.38
Number Rings 6
Number Aromatic Rings 0
Heavy Atom Count 55
Formal Charge 0
Fraction CSP3 0.94
Exact Mass 762.69
Number of Lipinski Rule Violations 2
# 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: 763.29 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.67
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
19.44
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
3181.58

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.48
Plasma Protein Binding
109.21
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
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
Inhibitor

Excretion

Clearance
1.88
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-78.83
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.72
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.83
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
-5779863.58
Rat (Acute)
2.6
Rat (Chronic Oral)
2.58
Fathead Minnow
7301.81
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
649019.09
Hydration Free Energy
-2.92
Log(D) at pH=7.4
11.33
Log(P)
18.24
Log S
-8.49
Log(Vapor Pressure)
-21263.77
Melting Point
102.89
pKa Acid
-105.73
pKa Basic
5.27
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8447
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.8068
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 3 0.8064
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.8042
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7628
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7587
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7578
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7574
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7467
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7273
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7212
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7209
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7048
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7008

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