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	Botryosulfuranol C
	Molecular Formula	C19H16N2O6S2
	IUPAC Name*	(1R,9S,12R,13R,14R)-13-hydroxy-18-methylspiro[2,15-dioxa-10,11-dithia-16,18-diazapentacyclo[10.5.2.01,9.03,8.012,16]nonadeca-3,5,7-triene-14,6'-cyclohex-2-ene]-1',17,19-trione
	SMILES	CN1C(=O)[C@]23[C@@H]([C@@]4(CCC=CC4=O)ON2C(=O)[C@@]15[C@H](C6=CC=CC=C6O5)SS3)O
	InChI	InChI=1S/C19H16N2O6S2/c1-20-16(25)19-14(23)17(9-5-4-8-12(17)22)27-21(19)15(24)18(20)13(28-29-19)10-6-2-3-7-11(10)26-18/h2-4,6-8,13-14,23H,5,9H2,1H3/t13-,14+,17-,18-,19+/m0/s1
	InChIKey	VOUCYTUBFKLYLN-AQQQZIQISA-N
	Synonyms	Botryosulfuranol C
	CAS	NA
	PubChem CID	146682375
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Carboxylic acids and deri Subclass: Amino acids, peptides, an Direct Parent: Alpha amino acids and der	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:	432.5	ALogp:	0.5
HBD:	1	HBA:	8
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	147.0	Aromatic Rings:	7
Heavy Atoms:	29	QED Weighted:	0.618

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.035	MDCK Permeability:	0.00002020
Pgp-inhibitor:	0.382	Pgp-substrate:	0.029
Human Intestinal Absorption (HIA):	0.222	20% Bioavailability (F20%):	0.726
30% Bioavailability (F30%):	0.9

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.852	Plasma Protein Binding (PPB):	60.45%
Volume Distribution (VD):	1.281	Fu:	46.15%

ADMET: Metabolism

CYP1A2-inhibitor:	0.027	CYP1A2-substrate:	0.826
CYP2C19-inhibitor:	0.419	CYP2C19-substrate:	0.908
CYP2C9-inhibitor:	0.787	CYP2C9-substrate:	0.261
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.11
CYP3A4-inhibitor:	0.363	CYP3A4-substrate:	0.938

ADMET: Excretion

Clearance (CL):

9.257

Half-life (T1/2):

0.713

ADMET: Toxicity

hERG Blockers:	0.001	Human Hepatotoxicity (H-HT):	0.161
Drug-inuced Liver Injury (DILI):	0.982	AMES Toxicity:	0.879
Rat Oral Acute Toxicity:	0.997	Maximum Recommended Daily Dose:	0.468
Skin Sensitization:	0.91	Carcinogencity:	0.936
Eye Corrosion:	0.003	Eye Irritation:	0.01
Respiratory Toxicity:	0.754

*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
ENC004039		0.663			D00JRA		0.261
ENC004040		0.487			D08UMH		0.248
ENC003544		0.354			D08EOD		0.242
ENC003545		0.354			D05MQK		0.239
ENC003540		0.336			D06BYV		0.235
ENC003747		0.327			D0E3WQ		0.229
ENC003549		0.306			D0U7GK		0.227
ENC003992		0.304			D08CCE		0.224
ENC003438		0.300			D07RGW		0.223
ENC002358		0.299			D0Z9NZ		0.221

*Note: the compound similarity was calculated by RDKIT.