Armochaetoglobin I - Compound Card

Armochaetoglobin I

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Armochaetoglobin I

Structure
Zoomed Structure
  • Family: Fungi - Chaetomiaceae
  • Kingdom: Fungi
  • Class: Alkaloid
Canonical Smiles C[C@H]1CC=C[C@H]2C=C(C)[C@H]([C@@H]3[C@]2(C(=O)N[C@H]3Cc2c[nH]c3c2cccc3)C(=O)CC[C@@H]([C@@H](C(=C1)C)O)O)C
InChI InChI=1S/C32H40N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-11,14-15,17-18,21,23,26-27,29-30,33,35,37H,8,12-13,16H2,1-4H3,(H,34,38)/t18-,21+,23-,26-,27-,29-,30+,32+/m0/s1
InChIKey PIJSZACUNSKNMK-AYMOVDLFSA-N
Formula C32H40N2O4
HBA 4
HBD 4
MW 516.68
Rotatable Bonds 2
TPSA 102.42
LogP 4.64
Number Rings 5
Number Aromatic Rings 2
Heavy Atom Count 38
Formal Charge 0
Fraction CSP3 0.5
Exact Mass 516.3
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Chaetomium sp. NF00764 Chaetomiaceae Fungi 5149

Showing of synonyms

  • Xu Q.L, Xiao Y.S, et al. (2018). Novel chaetospirolactone and orsellide F from an endophytic fungus Chaetomium sp.. Journal of Asian natural products research, 2018, 20(3), 234-241. [View] [PubMed]
Pubchem: 139586131

No compound-protein relationship available.

Structure

SMILES: c1cccc(c12)[nH]cc2CC(NC3=O)C(C345)CC=CC4C=CCCC=CCCCCC5=O

Level: 1

Mol. Weight: 516.68 g/mol

Structure

SMILES: O=C1NCC(C123)CC=CC2C=CCCC=CCCCCC3=O

Level: 0

Mol. Weight: 516.68 g/mol

Structure

SMILES: c1c[nH]c(c12)cccc2

Level: 0

Mol. Weight: 516.68 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.05
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.04
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-0.31

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.43
Plasma Protein Binding
92.34
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
Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
10.38
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
-0.2
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
5.9
Micronucleos
Toxic
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
Safe
T. Pyriformis
-2077.12
Rat (Acute)
4.03
Rat (Chronic Oral)
2.51
Fathead Minnow
9.67
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
509.56
Hydration Free Energy
-3.0
Log(D) at pH=7.4
4.23
Log(P)
4.33
Log S
-5.01
Log(Vapor Pressure)
-9.99
Melting Point
202.46
pKa Acid
6.83
pKa Basic
5.14
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8501
Thiamine-phosphate synthase P39594 THIE_BACSU Bacillus subtilis 3 0.8402
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7938
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 3 0.7900
Carbonic anhydrase 12 O43570 CAH12_HUMAN Homo sapiens 3 0.7891
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7699
Cytochrome b-c1 complex subunit 1, mitochondrial P31800 QCR1_BOVIN Bos taurus 3 0.7679
Carminomycin 4-O-methyltransferase DnrK Q06528 DNRK_STRPE Streptomyces peucetius 3 0.7677
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7528
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 2 0.7509
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7504
Purine nucleoside phosphorylase DeoD-type O34925 DEOD_BACSU Bacillus subtilis 3 0.7480
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 2 0.7463
Glutathione S-transferase P P09211 GSTP1_HUMAN Homo sapiens 2 0.7457
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7402
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7402
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7344
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 4 0.7332
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 2 0.7323
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7296
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7267
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7249
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7241
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.7158
Gag-Pol polyprotein P05896 POL_SIVM1 Simian immunodeficiency virus 3 0.7154
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 2 0.7152
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7136
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 2 0.7130
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 2 0.7103
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7099
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Q04631 FNTA_RAT Rattus norvegicus 3 0.7083
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7082
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7031

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