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	Penitrem C
	Molecular Formula	C37H44ClNO4
	IUPAC Name*	(1S,2R,5S,8R,9R,11R,14R,15S,24S,26S,27S)-20-chloro-14,15,32,32-tetramethyl-23-methylidene-9-prop-1-en-2-yl-10,31-dioxa-17-azanonacyclo[24.4.2.02,15.05,14.06,11.016,30.018,29.021,28.024,27]dotriaconta-6,16(30),18,20,28-pentaene-5,8-diol
	SMILES	CC(=C)[C@@H]1[C@@H](C=C2[C@H](O1)CC[C@]3([C@]2(CC[C@@H]4[C@@]3(C5=C6[C@H]4OC([C@H]7C[C@H]8[C@@H]7C9=C6C(=CC(=C9CC8=C)Cl)N5)(C)C)C)O)C)O
	InChI	InChI=1S/C37H44ClNO4/c1-16(2)31-25(40)14-21-26(42-31)9-10-35(6)36(7)20(8-11-37(21,35)41)32-30-29-24(39-33(30)36)15-23(38)19-12-17(3)18-13-22(27(18)28(19)29)34(4,5)43-32/h14-15,18,20,22,25-27,31-32,39-41H,1,3,8-13H2,2,4-7H3/t18-,20+,22+,25-,26-,27+,31-,32+,35-,36-,37-/m1/s1
	InChIKey	BVVRIERIEDMORG-AKDSLBMVSA-N
	Synonyms	5GTV3VH5D6; Penitrem C; 7,8-(Epoxymethano)-4bH-1-benzopyrano(5',6':6,7)indeno(1,2-b)cyclobuta(5,6)benz(1,2-e)indole-3,4b-diol, 12-chloro-2,3,5,6,6a,7,7d,8,9,9a,10,11,14,14b,14c,15,16,16a-octadecahydro-14b,14c,17,17-tetramethyl-10-methylene-2-(1-methylethenyl)-, (2R,3R,4bR,6aR,7S,7dS,8S,9aS,14bS,14cR,16aS)-; 37318-84-6; TREMORTIN C; UNII-5GTV3VH5D6
	CAS	37318-84-6
	PubChem CID	133082328
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Naphthopyrans Subclass: No Rank at Level Subclass Direct Parent: Naphthopyrans	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:	602.2	ALogp:	5.0
HBD:	3	HBA:	4
Rotatable Bonds:	1	Lipinski's rule of five:	Rejected
Polar Surface Area:	74.7	Aromatic Rings:	9
Heavy Atoms:	43	QED Weighted:	0.298

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.358	MDCK Permeability:	0.00001050
Pgp-inhibitor:	0.99	Pgp-substrate:	0.788
Human Intestinal Absorption (HIA):	0.014	20% Bioavailability (F20%):	0.87
30% Bioavailability (F30%):	0.116

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.837	Plasma Protein Binding (PPB):	91.99%
Volume Distribution (VD):	2.506	Fu:	3.58%

ADMET: Metabolism

CYP1A2-inhibitor:	0.031	CYP1A2-substrate:	0.958
CYP2C19-inhibitor:	0.397	CYP2C19-substrate:	0.833
CYP2C9-inhibitor:	0.314	CYP2C9-substrate:	0.106
CYP2D6-inhibitor:	0.126	CYP2D6-substrate:	0.185
CYP3A4-inhibitor:	0.709	CYP3A4-substrate:	0.92

ADMET: Excretion

Clearance (CL):

5.033

Half-life (T1/2):

0.005

ADMET: Toxicity

hERG Blockers:	0.854	Human Hepatotoxicity (H-HT):	0.396
Drug-inuced Liver Injury (DILI):	0.804	AMES Toxicity:	0.033
Rat Oral Acute Toxicity:	0.994	Maximum Recommended Daily Dose:	0.984
Skin Sensitization:	0.106	Carcinogencity:	0.672
Eye Corrosion:	0.003	Eye Irritation:	0.01
Respiratory Toxicity:	0.988

*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
ENC001486		0.829			D06AEO		0.267
ENC001507		0.734			D04GJN		0.230
ENC001499		0.615			D0I2SD		0.230
ENC001891		0.578			D0P0HT		0.224
ENC003330		0.567			D0Y2YP		0.223
ENC003329		0.529			D06IIB		0.223
ENC001508		0.497			D0L2LS		0.219
ENC005404		0.450			D04SFH		0.214
ENC003830		0.448			D02JNM		0.211
ENC003833		0.438			D0W2EK		0.210

*Note: the compound similarity was calculated by RDKIT.