Mucusamide - Compound Card

Mucusamide

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Mucusamide

Structure
Zoomed Structure
  • Family: Plantae - Moraceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Sesquiterpene
Canonical Smiles CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H]([C@@H]([C@@H](C/C=C/CC/C=C/CCCCC)O)O)O)CO)O
InChI InChI=1S/C41H79NO6/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-38(45)41(48)42-36(35-43)39(46)40(47)37(44)33-31-29-27-25-14-12-10-8-6-4-2/h12,14,29,31,36-40,43-47H,3-11,13,15-28,30,32-35H2,1-2H3,(H,42,48)/b14-12+,31-29+/t36-,37+,38+,39-,40+/m0/s1
InChIKey VQDQZGRQTOBJOZ-ZQHBNEFBSA-N
Formula C41H79NO6
HBA 6
HBD 6
MW 682.08
Rotatable Bonds 36
TPSA 130.25
LogP 8.98
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 48
Formal Charge 0
Fraction CSP3 0.88
Exact Mass 681.59
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Ficus mucuso Moraceae Plantae 309328

Showing of synonyms

  • Bankeu JJ, Mustafa SA, et al. (2010). Ceramide and Cerebroside from the stem bark of Ficus mucuso (Moraceae).. Chemical & pharmaceutical bulletin,2010, 58(12), 1661-1665. [View] [PubMed]
Pubchem: 49871337

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.5
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-4.99
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
43.41

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.56
Plasma Protein Binding
89.24
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
Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
-1.5
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
-2.23
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.08
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
5.67
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
-82426.94
Rat (Acute)
2.12
Rat (Chronic Oral)
4.05
Fathead Minnow
120.06
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
6363.98
Hydration Free Energy
-2.92
Log(D) at pH=7.4
4.86
Log(P)
13.06
Log S
-6.52
Log(Vapor Pressure)
-165.07
Melting Point
60.72
pKa Acid
7.28
pKa Basic
6.39
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Gag-Pol polyprotein P0C6F2 POL_HV1LW Human immunodeficiency virus type 1 group M subtype B 3 0.9002
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8894
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.8889
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.8792
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.8323
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 3 0.8292
4-alpha-glucanotransferase O87172 MALQ_THETH Thermus thermophilus 3 0.8281
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7834
Beta-glucosidase A Q08638 BGLA_THEMA Thermotoga maritima 3 0.7524
Beta-glucosidase Q8T0W7 Q8T0W7_9NEOP Neotermes koshunensis 3 0.7263
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7257
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 4 0.7064

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