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 xoa
	Molecular Formula	C62H86N12O17
	IUPAC Name*	2-amino-1-N-[18-hydroxy-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]-4,6-dimethyl-3-oxo-9-N-[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	CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CC(CN7C(=O)C(NC6=O)C(C)C)O)C)C)C(C)C)C)N)C
	InChI	InChI=1S/C62H86N12O17/c1-26(2)42-59(85)73-21-17-18-36(73)57(83)69(13)24-38(76)71(15)48(28(5)6)61(87)89-32(11)44(55(81)65-42)67-53(79)35-20-19-30(9)51-46(35)64-47-40(41(63)50(78)31(10)52(47)91-51)54(80)68-45-33(12)90-62(88)49(29(7)8)72(16)39(77)25-70(14)58(84)37-22-34(75)23-74(37)60(86)43(27(3)4)66-56(45)82/h19-20,26-29,32-34,36-37,42-45,48-49,75H,17-18,21-25,63H2,1-16H3,(H,65,81)(H,66,82)(H,67,79)(H,68,80)
	InChIKey	NHBSPDCGDJCFKE-UHFFFAOYSA-N
	Synonyms	ACTINOMYCIN XOA; Actinomycin X0(beta); 18865-46-8; Actinomycin I from Streptomyces antibioticus; 2-amino-1-N-[18-hydroxy-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]-4,6-dimethyl-3-oxo-9-N-[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; 67541-75-7; ACTINOMYCIN I FROM STREPTOMYCESANTIBIOTI CUS; Actinomycin X0(delta); Actinomycin XO .beta.; NSC 241534; 3(sup A)-(4-Hydroxy-L-proline)actinomycin D; 3(sup A)-(cis-4-Hydroxy-L-proline)actinomycin D; Actinomycin D, 3(sup A)-(4-hydroxy-L-proline)-; Actinomycin D, 3(sup A)-(cis-4-hydroxy-L-proline)-; ACTINOMYCIN XOB; Actinomycin XO .delta.; MEGxm0_000457; ACon0_000470; DTXSID501346868; NSC241534; NSC241536; NSC-241534; NSC-241536; Actinomycin D, 3'-(4-hydroxy-L-proline)-; 3A-[(4S)-4-Hydroxy-L-proline]actinomycin D; Actinomycin D, 3(A)-(cis-4-hydroxy-L-proline)-; J-012161
	CAS	18865-46-8
	PubChem CID	197972
	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:	1271.4	ALogp:	2.8
HBD:	6	HBA:	19
Rotatable Bonds:	8	Lipinski's rule of five:	Rejected
Polar Surface Area:	376.0	Aromatic Rings:	7
Heavy Atoms:	91	QED Weighted:	0.099

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.699	MDCK Permeability:	0.00000958
Pgp-inhibitor:	0.616	Pgp-substrate:	1
Human Intestinal Absorption (HIA):	0.976	20% Bioavailability (F20%):	0.32
30% Bioavailability (F30%):	0.881

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.103	Plasma Protein Binding (PPB):	93.53%
Volume Distribution (VD):	0.32	Fu:	8.41%

ADMET: Metabolism

CYP1A2-inhibitor:	0	CYP1A2-substrate:	0.012
CYP2C19-inhibitor:	0.025	CYP2C19-substrate:	0.07
CYP2C9-inhibitor:	0.071	CYP2C9-substrate:	0.187
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.086
CYP3A4-inhibitor:	0.55	CYP3A4-substrate:	0.927

ADMET: Excretion

Clearance (CL):

2.665

Half-life (T1/2):

0.094

ADMET: Toxicity

hERG Blockers:	0.001	Human Hepatotoxicity (H-HT):	0.991
Drug-inuced Liver Injury (DILI):	0.985	AMES Toxicity:	0.002
Rat Oral Acute Toxicity:	0.451	Maximum Recommended Daily Dose:	0.557
Skin Sensitization:	0.037	Carcinogencity:	0.004
Eye Corrosion:	0.003	Eye Irritation:	0.001
Respiratory Toxicity:	0.015

*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		0.920			D0P8IV		0.920
ENC005526		0.737			D05MNW		0.324
ENC000948		0.295			D07XGH		0.324
ENC002129		0.291			D0O3YF		0.321
ENC002857		0.279			D0L9HX		0.318
ENC003559		0.263			D0E2OU		0.288
ENC002483		0.248			D0J7XL		0.279
ENC003706		0.243			D06TOE		0.250
ENC003645		0.242			D00ZCN		0.238
ENC003692		0.236			D0F9BY		0.238

*Note: the compound similarity was calculated by RDKIT.