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	Colchiceinamid
	Molecular Formula	C21H24N2O5
	IUPAC Name*	N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
	SMILES	CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)N)OC)OC)OC
	InChI	InChI=1S/C21H24N2O5/c1-11(24)23-16-8-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-7-15(22)17(25)10-14(13)16/h6-7,9-10,16H,5,8H2,1-4H3,(H2,22,25)(H,23,24)/t16-/m0/s1
	InChIKey	JWDFWIZNGSOUGC-INIZCTEOSA-N
	Synonyms	Colchiceinamid; Colchiceinamide; Colchicine amide; Colchicamide; Colchicamid; 3123-89-5; Colchicide, 14-amino-; SKF 3192; COLCHICINE, 10-AMINO-10-DEMETHOXY-; N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide; Colchicenamide; 14-Aminocolchicide; Colchicamide (VAN); Colchiceeinamide; Colchiceeinamide [German]; Acetamide,N-[(7S)-10-amino-5,6,7,9-tetrahydro-1,2,3-trimethoxy-9-oxobenzo[a]heptalen-7-yl]-; NSC 403144; BRN 2824077; 4-14-00-00921 (Beilstein Handbook Reference); Acetamide, N-(10-amino-5,6,7,9-tetrahydro-1,2,3-trimethoxy-9-oxobenzo(a)heptalen-7-yl)-, (S)-; Colchicamide (colchiceinamide); CHEMBL357889; SCHEMBL12118701; DTXSID00185149; ZINC4025798; MFCD25368469; NSC403144; STL530408; AKOS030489333; NSC-403144; Acetamide,6,7,9-tetrahydro-1,2,3-trimethoxy-9-oxobenzo[a]heptalen-7-yl)-, (S)-; N-[(7S)-10-amino-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]acetamide
	CAS	3123-89-5
	PubChem CID	18397
	ChEMBL ID	CHEMBL357889

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Hydrocarbon derivatives Class: Tropones Subclass: No Rank at Level Subclass Direct Parent: Tropones	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:	384.4	ALogp:	0.3
HBD:	2	HBA:	6
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	99.9	Aromatic Rings:	3
Heavy Atoms:	28	QED Weighted:	0.84

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.869	MDCK Permeability:	0.00000765
Pgp-inhibitor:	0.004	Pgp-substrate:	0.481
Human Intestinal Absorption (HIA):	0.017	20% Bioavailability (F20%):	0.015
30% Bioavailability (F30%):	0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.93	Plasma Protein Binding (PPB):	82.43%
Volume Distribution (VD):	0.866	Fu:	12.88%

ADMET: Metabolism

CYP1A2-inhibitor:	0.415	CYP1A2-substrate:	0.897
CYP2C19-inhibitor:	0.032	CYP2C19-substrate:	0.823
CYP2C9-inhibitor:	0.018	CYP2C9-substrate:	0.6
CYP2D6-inhibitor:	0.163	CYP2D6-substrate:	0.641
CYP3A4-inhibitor:	0.238	CYP3A4-substrate:	0.88

ADMET: Excretion

Clearance (CL):

4.071

Half-life (T1/2):

0.879

ADMET: Toxicity

hERG Blockers:	0.091	Human Hepatotoxicity (H-HT):	0.91
Drug-inuced Liver Injury (DILI):	0.167	AMES Toxicity:	0.132
Rat Oral Acute Toxicity:	0.617	Maximum Recommended Daily Dose:	0.325
Skin Sensitization:	0.075	Carcinogencity:	0.066
Eye Corrosion:	0.003	Eye Irritation:	0.008
Respiratory Toxicity:	0.212

*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
ENC001403		0.620			D09DHY		0.826
ENC005314		0.402			D02LZB		0.689
ENC005522		0.352			D04TDQ		0.361
ENC001571		0.345			D01FFA		0.360
ENC003548		0.336			D0Y7TS		0.333
ENC002404		0.336			D0L1JW		0.331
ENC005867		0.336			D06GCK		0.327
ENC000701		0.331			D0F7CS		0.314
ENC005980		0.330			D0D4HN		0.306
ENC001396		0.330			D0A8FB		0.303

*Note: the compound similarity was calculated by RDKIT.