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 B
	Molecular Formula	C37H45NO5
	IUPAC Name*	(1S,2R,5S,6S,8R,9S,10R,12S,15R,16S,25S,27S,28S)-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19(30),20,22(29)-tetraene-5,9-diol
	SMILES	CC(=C)[C@@H]1[C@@H]([C@@H]2[C@@]3(O2)[C@@H](O1)CC[C@]4([C@]3(CC[C@@H]5[C@@]4(C6=C7[C@H]5OC([C@H]8C[C@H]9[C@@H]8C1=C(CC9=C)C=CC(=C17)N6)(C)C)C)O)C)O
	InChI	InChI=1S/C37H45NO5/c1-16(2)29-28(39)32-37(43-32)23(41-29)11-12-34(6)35(7)20(10-13-36(34,37)40)30-27-26-22(38-31(27)35)9-8-18-14-17(3)19-15-21(25(19)24(18)26)33(4,5)42-30/h8-9,19-21,23,25,28-30,32,38-40H,1,3,10-15H2,2,4-7H3/t19-,20+,21+,23+,25+,28+,29-,30+,32-,34-,35-,36+,37+/m1/s1
	InChIKey	CRPJNVUYZRFGAK-WKAGVDCZSA-N
	Synonyms	Penitrem B; 11076-67-8; Tremortin B; BRN 5325727; PENITREMB; CHEMBL445727; DTXSID00911849; CHEBI:138831; C20731; (1S,2R,5S,6S,8R,9S,10R,12S,15R,16S,25S,27S,28S)-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19(30),20,22(29)-tetraene-5,9-diol; 8,8,15a,15b-Tetramethyl-10-methylidene-2-(prop-1-en-2-yl)-3,3a,5,6,6a,6b,8,8a,9,9a,10,11,11c,15a,15b,16,17,17a-octadecahydro-2H,4bH-14,15-epiminobenzo[fg]cyclobuta[kl]indeno[1,2-d][3]benzoxocine-3,4b-diol
	CAS	11076-67-8
	PubChem CID	3084087
	ChEMBL ID	CHEMBL445727

*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:	583.8	ALogp:	4.5
HBD:	3	HBA:	5
Rotatable Bonds:	1	Lipinski's rule of five:	Rejected
Polar Surface Area:	87.2	Aromatic Rings:	10
Heavy Atoms:	43	QED Weighted:	0.284

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.34	MDCK Permeability:	0.00001020
Pgp-inhibitor:	0.904	Pgp-substrate:	0.996
Human Intestinal Absorption (HIA):	0.012	20% Bioavailability (F20%):	0.736
30% Bioavailability (F30%):	0.537

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.906	Plasma Protein Binding (PPB):	88.65%
Volume Distribution (VD):	2.258	Fu:	6.26%

ADMET: Metabolism

CYP1A2-inhibitor:	0.032	CYP1A2-substrate:	0.966
CYP2C19-inhibitor:	0.177	CYP2C19-substrate:	0.771
CYP2C9-inhibitor:	0.248	CYP2C9-substrate:	0.062
CYP2D6-inhibitor:	0.057	CYP2D6-substrate:	0.511
CYP3A4-inhibitor:	0.788	CYP3A4-substrate:	0.916

ADMET: Excretion

Clearance (CL):

7.931

Half-life (T1/2):

0.021

ADMET: Toxicity

hERG Blockers:	0.974	Human Hepatotoxicity (H-HT):	0.422
Drug-inuced Liver Injury (DILI):	0.777	AMES Toxicity:	0.017
Rat Oral Acute Toxicity:	0.979	Maximum Recommended Daily Dose:	0.98
Skin Sensitization:	0.37	Carcinogencity:	0.929
Eye Corrosion:	0.003	Eye Irritation:	0.012
Respiratory Toxicity:	0.991

*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
ENC001507		0.833			D06AEO		0.240
ENC001508		0.779			D06IIB		0.229
ENC001486		0.730			D0W2EK		0.223
ENC001891		0.671			D0Y2YP		0.222
ENC003833		0.616			D04GJN		0.221
ENC003453		0.615			D0I2SD		0.221
ENC003831		0.521			D0L2LS		0.217
ENC005404		0.509			D02JNM		0.217
ENC003330		0.484			D0KR9U		0.216
ENC003830		0.445			D0P0HT		0.215

*Note: the compound similarity was calculated by RDKIT.