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	Sclerotiamide
	Molecular Formula	C26H29N3O5
	IUPAC Name*	(1'R,3R,7'S,9'S,12'S)-12'-hydroxy-7,7,10',10'-tetramethylspiro[1H-pyrano[2,3-g]indole-3,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-2,2',14'-trione
	SMILES	CC1(C=CC2=C(O1)C=CC3=C2NC(=O)[C@@]34[C@@H]([C@]56[C@H](C4(C)C)C[C@@]7(CCCN7C5=O)C(=O)N6)O)C
	InChI	InChI=1S/C26H29N3O5/c1-22(2)10-8-13-15(34-22)7-6-14-17(13)27-20(32)25(14)18(30)26-16(23(25,3)4)12-24(19(31)28-26)9-5-11-29(24)21(26)33/h6-8,10,16,18,30H,5,9,11-12H2,1-4H3,(H,27,32)(H,28,31)/t16-,18-,24-,25-,26+/m0/s1
	InChIKey	CFJMAERFDLWMJL-LQKPOZSPSA-N
	Synonyms	Sclerotiamide; (-)-Sclerotiamide; CHEMBL511731; BDBM50535809; (1'R,3R,7'S,9'S,12'S)-12'-hydroxy-7,7,10',10'-tetramethylspiro[1H-pyrano[2,3-g]indole-3,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-2,2',14'-trione
	CAS	NA
	PubChem CID	10647785
	ChEMBL ID	CHEMBL511731

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Benzopyrans Subclass: 1-benzopyrans Direct Parent: 2,2-dimethyl-1-benzopyran	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:	463.5	ALogp:	1.1
HBD:	3	HBA:	5
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	108.0	Aromatic Rings:	8
Heavy Atoms:	34	QED Weighted:	0.547

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.247	MDCK Permeability:	0.00002620
Pgp-inhibitor:	0.985	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.109	20% Bioavailability (F20%):	0.905
30% Bioavailability (F30%):	0.887

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.558	Plasma Protein Binding (PPB):	80.36%
Volume Distribution (VD):	0.908	Fu:	17.46%

ADMET: Metabolism

CYP1A2-inhibitor:	0.01	CYP1A2-substrate:	0.326
CYP2C19-inhibitor:	0.078	CYP2C19-substrate:	0.884
CYP2C9-inhibitor:	0.387	CYP2C9-substrate:	0.097
CYP2D6-inhibitor:	0.042	CYP2D6-substrate:	0.128
CYP3A4-inhibitor:	0.876	CYP3A4-substrate:	0.904

ADMET: Excretion

Clearance (CL):

5.718

Half-life (T1/2):

0.31

ADMET: Toxicity

hERG Blockers:	0.012	Human Hepatotoxicity (H-HT):	0.831
Drug-inuced Liver Injury (DILI):	0.882	AMES Toxicity:	0.54
Rat Oral Acute Toxicity:	0.992	Maximum Recommended Daily Dose:	0.969
Skin Sensitization:	0.324	Carcinogencity:	0.963
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.883

*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
ENC004071		0.854			D02JNM		0.222
ENC004946		0.815			D0P0HT		0.221
ENC002538		0.792			D00ETS		0.217
ENC002534		0.738			D02QJH		0.216
ENC002366		0.738			D06XZW		0.216
ENC002536		0.738			D03ZZK		0.213
ENC004072		0.690			D06YFA		0.210
ENC004948		0.646			D0W7RJ		0.210
ENC002704		0.646			D0D2TN		0.210
ENC004944		0.622			D0C7JF		0.209

*Note: the compound similarity was calculated by RDKIT.