Natural Product: ENC005526

NPs Basic Information

Download MOL File
Name
2-methyl-actinomycin D
Molecular Formula C62H88N12O16
IUPAC Name*
1-N,9-N-bis[7,14-dimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-2-(methylamino)-3-oxophenoxazine-1,9-dicarboxamide
SMILES
CNc1c(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(O)OC2C)c2nc3c(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)NC(C(C)C)C(=O)OC4C)ccc(C)c3oc-2c(C)c1=O
InChI
InChI=1S/C62H88N12O16/c1-27(2)41-59(84)73-23-17-19-36(73)57(82)70(14)25-38(75)64-43(29(5)6)61(86)88-33(11)44(55(80)66-41)68-53(78)35-22-21-31(9)51-46(35)65-48-40(47(63-13)50(77)32(10)52(48)90-51)54(79)69-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-71(15)58(83)37-20-18-24-74(37)60(85)42(28(3)4)67-56(45)81/h21-22,27-30,33-34,36-37,41-45,49,62-63,87H,17-20,23-26H2,1-16H3,(H,64,75)(H,66,80)(H,67,81)(H,68,78)(H,69,79)
InChIKey
GWQHZZNBEZCYGI-UHFFFAOYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Peptidomimetics
        • Subclass: Depsipeptides
          • Direct Parent: Cyclic depsipeptides

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 1257.45 ALogp: 0.6
HBD: 7 HBA: 18
Rotatable Bonds: 9 Lipinski's rule of five: Rejected
Polar Surface Area: 357.9 Aromatic Rings: 7
Heavy Atoms: 90 QED Weighted: 0.116

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.973 MDCK Permeability: 0.00000498
Pgp-inhibitor: 0.713 Pgp-substrate: 1
Human Intestinal Absorption (HIA): 0.978 20% Bioavailability (F20%): 0.089
30% Bioavailability (F30%): 0.942

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.041 Plasma Protein Binding (PPB): 97.71%
Volume Distribution (VD): 0.399 Fu: 1.30%

ADMET: Metabolism

CYP1A2-inhibitor: 0 CYP1A2-substrate: 0.017
CYP2C19-inhibitor: 0.029 CYP2C19-substrate: 0.062
CYP2C9-inhibitor: 0.097 CYP2C9-substrate: 0.089
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.075
CYP3A4-inhibitor: 0.581 CYP3A4-substrate: 0.916

ADMET: Excretion

Clearance (CL): 3.066 Half-life (T1/2): 0.291

ADMET: Toxicity

hERG Blockers: 0.002 Human Hepatotoxicity (H-HT): 0.982
Drug-inuced Liver Injury (DILI): 0.95 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.823 Maximum Recommended Daily Dose: 0.03
Skin Sensitization: 0.031 Carcinogencity: 0.009
Eye Corrosion: 0.003 Eye Irritation: 0
Respiratory Toxicity: 0.012
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC003375 0.781 D0P8IV 0.781
ENC000998 0.737 D05MNW 0.332
ENC005563 0.262 D07XGH 0.332
ENC000948 0.246 D0J7XL 0.308
ENC002129 0.243 D0O3YF 0.303
ENC002857 0.241 D0L9HX 0.301
ENC002406 0.237 D0E2OU 0.293
ENC003271 0.237 D06TOE 0.235
ENC002483 0.237 D0F9BY 0.226
ENC003706 0.235 D00GNJ 0.224
*Note: the compound similarity was calculated by RDKIT.