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Chaetocochin A
- Family: Fungi - Chaetomiaceae
- Kingdom: Fungi
- Class: Alkaloid
| Canonical Smiles | CS[C@@]12C[C@@]34[C@@H](N2C(=O)[C@](N(C1=O)C)(CO)SC)N(c1c3cccc1)COC[C@@]1(SC)N(C(=O)[C@](Cc2cn4c3ccccc23)(SC)N(C1=O)C)C |
|---|---|
| InChI | InChI=1S/C36H42N6O6S4/c1-37-30(46)36(52-7)20-48-21-40-26-15-11-9-13-24(26)32(18-34(50-5)29(45)38(2)35(19-43,51-6)31(47)42(34)27(32)40)41-17-22(23-12-8-10-14-25(23)41)16-33(37,49-4)28(44)39(36)3/h8-15,17,27,43H,16,18-21H2,1-7H3/t27-,32+,33+,34+,35+,36+/m1/s1 |
| InChIKey | DOTYKRRRMXXIPL-ISYIGULMSA-N |
| Formula | C36H42N6O6S4 |
| HBA | 12 |
| HBD | 1 |
| MW | 783.04 |
| Rotatable Bonds | 5 |
| TPSA | 118.87 |
| LogP | 2.93 |
| Number Rings | 9 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 52 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.5 |
| Exact Mass | 782.2 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Chaetomium sp. | Chaetomiaceae | Fungi | 1769349 |
Showing of synonyms
Chaetocochin A
(1S,11S,14S,19R,22S,25S)-22-(hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulfanyl)-16-oxa-2,12,18,20,23,33-hexazaoctacyclo[16.8.6.211,14.12,9.01,19.03,8.020,25.027,32]pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone
(1S,11S,14S,19R,22S,25S)-22-(hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulfanyl)-16-oxa-2,12,18,20,23,33-hexazaoctacyclo(16.8.6.211,14.12,9.01,19.03,8.020,25.027,32)pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone
(1S,11S,14S,19R,22S,25S)-22-(Hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulphanyl)-16-oxa-2,12,18,20,23,33-hexaazaoctacyclo(16.8.6.2,.1,.0,.0,.0,.0,)pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone
(1S,11S,14S,19R,22S,25S)-22-(Hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulphanyl)-16-oxa-2,12,18,20,23,33-hexaazaoctacyclo[16.8.6.2,.1,.0,.0,.0,.0,]pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone
CHEMBL454044
CHEBI:199766
(1S,11S,14S,19R,22S,25S)-22-(hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulanyl)-16-oxa-2,12,18,20,23,33-hexazaoctacyclo[16.8.6.211,14.12,9.01,19.03,8.020,25.027,32]pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone
No compound-protein relationship available.
SMILES: c1cccc(n2c3)c1c3CC(C(=O)N4)NC(=O)C4COCN(c(c5C267)cccc5)C6N8C(C7)C(=O)NCC8=O
Level: 0
Mol. Weight: 783.04 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.18
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 7.530
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 1689.03
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.140
- Plasma Protein Binding
- 88.09
- 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
- Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 8.170
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -41.040
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.690
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.100
- Micronucleos
- Toxic
- 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
- -3062895.230
- Rat (Acute)
- 2.580
- Rat (Chronic Oral)
- 2.730
- Fathead Minnow
- 3873.000
- 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
- 340348.420
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 2.970
- Log(P)
- 2.36
- Log S
- -4.01
- Log(Vapor Pressure)
- -11164.21
- Melting Point
- 296.27
- pKa Acid
- -44.53
- pKa Basic
- 3.46
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7801 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7590 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7465 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7329 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7309 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 3 | 0.7308 |
| Genome polyprotein | P26663 | POLG_HCVBK | Hepatitis C virus genotype 1b | 3 | 0.7282 |
| Probable NDP-rhamnosyltransferase | Q9ALM8 | Q9ALM8_SACSN | Saccharopolyspora spinosa | 3 | 0.7196 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7174 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | P62942 | FKB1A_HUMAN | Homo sapiens | 3 | 0.7162 |
| Cytosolic purine 5'-nucleotidase | P49902 | 5NTC_HUMAN | Homo sapiens | 2 | 0.7136 |
| Gag-Pol polyprotein | P05896 | POL_SIVM1 | Simian immunodeficiency virus | 3 | 0.7104 |