Flavomannin C - Compound Card

Flavomannin C

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Flavomannin C

Structure
Zoomed Structure
  • Family: Fungi - Trichocomaceae
  • Kingdom: Fungi
  • Class: Alkaloid
    • Subclass: Cyclic Peptide
Canonical Smiles COc1cc2cc3CC(C)(O)CC(=O)c3c(c2c(c1c1c(O)cc2c(c1O)c(O)c1c(c2)CC(CC1=O)(C)O)O)O
InChI InChI=1S/C31H28O10/c1-30(39)8-14-4-12-6-16(32)24(28(37)22(12)26(35)20(14)17(33)10-30)25-19(41-3)7-13-5-15-9-31(2,40)11-18(34)21(15)27(36)23(13)29(25)38/h4-7,32,35-40H,8-11H2,1-3H3
InChIKey ZKUYFFFPMXJULM-UHFFFAOYSA-N
Formula C31H28O10
HBA 10
HBD 7
MW 560.56
Rotatable Bonds 2
TPSA 184.98
LogP 3.96
Number Rings 6
Number Aromatic Rings 4
Heavy Atom Count 41
Formal Charge 0
Fraction CSP3 0.29
Exact Mass 560.17
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Talaromyces wortmannii Trichocomaceae Fungi 28567

Showing of synonyms

  • Bara R (2012). Natural Products from Endophytic Fungus Talaromyces wortmannii: Their Structure and mechanism of Actions. PhD Thesis, Institute for Pharmaceutical Biology and Biotechnology, University of Dusseldorf,2012, pp. 1-142.. [View]
Pubchem: 71624567

No compound-protein relationship available.

Structure

SMILES: O=C1CCCc(c12)cc3c(c2)cc(cc3)-c(cc4)cc(c5)c4cc(c56)CCCC6=O

Level: 1

Mol. Weight: 560.56 g/mol

Structure

SMILES: O=C1CCCc(c12)cc3c(c2)cccc3

Level: 0

Mol. Weight: 560.56 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.36
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-5.250
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
4.93

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.930
Plasma Protein Binding
65.13
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
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
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
10.650
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.730
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
1.030
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.770
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Toxic
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-4286.640
Rat (Acute)
2.600
Rat (Chronic Oral)
4.040
Fathead Minnow
16.630
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Toxic

General Properties

Boiling Point
588.030
Hydration Free Energy
-3.160
Log(D) at pH=7.4
2.950
Log(P)
5.58
Log S
-6.32
Log(Vapor Pressure)
-8.42
Melting Point
281.0
pKa Acid
5.14
pKa Basic
6.58
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 3 0.8897
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 3 0.8897
Serine/threonine-protein kinase SKY1 Q03656 SKY1_YEAST Saccharomyces cerevisiae 3 0.8761
Serine/threonine-protein kinase SKY1 Q03656 SKY1_YEAST Saccharomyces cerevisiae 3 0.8761
NADPH-dependent oxidoreductase 2-alkenal reductase Q39172 AER_ARATH Arabidopsis thaliana 3 0.8100
NADPH-dependent oxidoreductase 2-alkenal reductase Q39172 AER_ARATH Arabidopsis thaliana 3 0.8100
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.7994
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.7994
Chitinase Q54276 Q54276_SERMA Serratia marcescens 3 0.7679
Chitinase Q54276 Q54276_SERMA Serratia marcescens 3 0.7679
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.7487
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.7487
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7393
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7393
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7124
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7124

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