EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	Actinomycin D
	Molecular Formula	C62H86N12O16
	IUPAC Name*	2-amino-4,6-dimethyl-3-oxo-1-N-[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-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]-9-N-[(3R,6S,7R,16S)-7,11,14-trimethyl-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]phenoxazine-1,9-dicarboxamide
	SMILES	C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C(C(=O)C(=C4C3=NC5=C(C=CC(=C5O4)C)C(=O)N[C@H]6[C@H](OC(=O)C(N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)C(C)C)C)C)C(C)C)C)C)N
	InChI	InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48?,49+/m1/s1
	InChIKey	RJURFGZVJUQBHK-HUZQGMAJSA-N
	Synonyms	actinomycin D; 50-76-0
	CAS	50-76-0
	PubChem CID	131954673
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

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:	1255.4	ALogp:	3.8
HBD:	5	HBA:	18
Rotatable Bonds:	8	Lipinski's rule of five:	Rejected
Polar Surface Area:	356.0	Aromatic Rings:	7
Heavy Atoms:	90	QED Weighted:	0.12

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.607	MDCK Permeability:	0.00001560
Pgp-inhibitor:	0.528	Pgp-substrate:	1
Human Intestinal Absorption (HIA):	0.889	20% Bioavailability (F20%):	0.092
30% Bioavailability (F30%):	0.66

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.094	Plasma Protein Binding (PPB):	91.10%
Volume Distribution (VD):	0.488	Fu:	10.23%

ADMET: Metabolism

CYP1A2-inhibitor:	0	CYP1A2-substrate:	0.01
CYP2C19-inhibitor:	0.045	CYP2C19-substrate:	0.059
CYP2C9-inhibitor:	0.125	CYP2C9-substrate:	0.058
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.078
CYP3A4-inhibitor:	0.557	CYP3A4-substrate:	0.908

ADMET: Excretion

Clearance (CL):

3.731

Half-life (T1/2):

0.075

ADMET: Toxicity

hERG Blockers:	0.001	Human Hepatotoxicity (H-HT):	0.986
Drug-inuced Liver Injury (DILI):	0.993	AMES Toxicity:	0.003
Rat Oral Acute Toxicity:	0.013	Maximum Recommended Daily Dose:	0.614
Skin Sensitization:	0.379	Carcinogencity:	0.009
Eye Corrosion:	0.003	Eye Irritation:	0.001
Respiratory Toxicity:	0.034

*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
ENC000998		0.920			D0P8IV		1.000
ENC005526		0.781			D07XGH		0.329
ENC000948		0.297			D05MNW		0.329
ENC002129		0.293			D0O3YF		0.319
ENC002857		0.281			D0L9HX		0.316
ENC003559		0.265			D0J7XL		0.305
ENC005563		0.250			D0E2OU		0.290
ENC002483		0.245			D06TOE		0.220
ENC003706		0.245			D00GNJ		0.219
ENC003645		0.244			D06WKA		0.218

*Note: the compound similarity was calculated by RDKIT.