Globimetulin C - Compound Card

Globimetulin C

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Globimetulin C

Structure
Zoomed Structure
  • Family: Plantae - Loranthaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpenoid
Canonical Smiles CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(C1(C)C)C[C@H]([C@@]1(C2CCC2[C@@]1(C)CC[C@@]1(C2[C@@H](CC1)C(=C)C)C)C)O)C
InChI InChI=1S/C46H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)49-39-27-29-44(7)36-25-24-35-41-34(33(2)3)26-28-43(41,6)30-31-45(35,8)46(36,9)38(47)32-37(44)42(39,4)5/h34-39,41,47H,2,10-32H2,1,3-9H3/t34-,35?,36?,37?,38+,39-,41?,43+,44+,45+,46-/m0/s1
InChIKey LAYVOIQCMDKWTM-RNZJLRTOSA-N
Formula C46H80O3
HBA 3
HBD 1
MW 681.14
Rotatable Bonds 16
TPSA 46.53
LogP 13.03
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 49
Formal Charge 0
Fraction CSP3 0.93
Exact Mass 680.61
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Globimetula dinklagei Loranthaceae Plantae 70883
2 Globimetula dinklagei Loranthaceae Plantae 70883
3 Agelanthus brunneus Loranthaceae Plantae 48922

Showing of synonyms

  • Thomas Wieland MK, Pantaleon A, et al. (2021). (‒)-Brunneusine, a new phenolic compound with antibacterial properties in aqueous medium from the leaves of Agelanthus brunneus (Engl.) Tiegh (LORANTHACEAE). Naturforsch C J Biosci, 2021,77(3-4),157-165. [View]
  • 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: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCCC5

Level: 0

Mol. Weight: 681.14 g/mol

Antibacterial
Cytotoxic

Absorption

Caco-2 (logPapp)
-4.81
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.88
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
121.79

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.17
Plasma Protein Binding
101.18
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
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
2.24
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.23
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.13
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
6.86
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
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
-226281.32
Rat (Acute)
2.64
Rat (Chronic Oral)
2.02
Fathead Minnow
297.5
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
24022.88
Hydration Free Energy
-2.92
Log(D) at pH=7.4
9.4
Log(P)
14.57
Log S
-7.82
Log(Vapor Pressure)
-724.72
Melting Point
130.61
pKa Acid
11.12
pKa Basic
5.48
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.9379
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8946
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8483
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8280
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 3 0.8046
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7865
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7797
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7780
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.7713
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7692
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7679
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7616
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7604
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.7595
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7363
Lactaldehyde dehydrogenase P25553 ALDA_ECOLI Escherichia coli 3 0.7326
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7260
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7229
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7227
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7132
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7127
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.7099
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7090
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7078

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