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 A
	Molecular Formula	C37H44ClNO6
	IUPAC Name*	(1S,2R,5S,6S,8R,9S,10R,12S,15R,16S,25R,27S,28R)-21-chloro-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),19,21,29-tetraene-5,9,28-triol
	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@@]8(C1=C7C(=CC(=C1CC9=C)Cl)N6)O)(C)C)C)O)C)O
	InChI	InChI=1S/C37H44ClNO6/c1-15(2)28-27(40)31-37(45-31)23(43-28)9-10-33(6)34(7)18(8-11-35(33,37)41)29-25-24-21(39-30(25)34)14-20(38)17-12-16(3)19-13-22(32(4,5)44-29)36(19,42)26(17)24/h14,18-19,22-23,27-29,31,39-42H,1,3,8-13H2,2,4-7H3/t18-,19+,22+,23-,27-,28+,29-,31+,33+,34+,35-,36+,37-/m0/s1
	InChIKey	JDUWHZOLEDOQSR-JKPSMKLGSA-N
	Synonyms	penitrem A; 12627-35-9; Tremortin A; 244AU85PR7; (1S,2R,5S,6S,8R,9S,10R,12S,15R,16S,25R,27S,28R)-21-chloro-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),19,21,29-tetraene-5,9,28-triol; NSC 354845; 2R,3S,3aR,4aS,4bS,6aR,7S,7dR,8R,9aR,14bS,14cR,16aS)-12-chloro-3,3a,6a,8,9,9a,10,11,14,14b,14c,15,16,16a-tetradecahydro-14b,14c,17,17-tetramethyl-10-methylene-2-(1-methylethenyl)-7,8-(epoxymethano)-2H,6H-cyclobuta[5,6]benz[1,2-e]oxireno[4',4'a]-1-benzopyrano[5',6':6,7]indeno[1,2-b]indole-3,4b,7d(5H,7H)-triol; C37H44ClNO6; NSC-354845; Penitrem A_120257; CBiol_001846; BSPBio_001431; KBioGR_000151; KBioSS_000151; SCHEMBL353317; UNII-244AU85PR7; CHEMBL2374089; KBio2_000151; KBio2_002719; KBio2_005287; KBio3_000301; KBio3_000302; DTXSID00320093; CHEBI:176948; Bio1_000132; Bio1_000621; Bio1_001110; Bio2_000151; Bio2_000631; HMS1361H13; HMS3402H13; HY-N6776; HB1057; MFCD12547934; ZINC67902768; AKOS024458256; IDI1_033901; QTL1_000065; NCGC00163403-01; NCGC00163403-02; NCGC00163403-03; Penitrem A, >=95% (HPLC and TLC); BP162742; CS-0029226; C20070; BRD-K03842655-001-02-1; Q63409025
	CAS	12627-35-9
	PubChem CID	6610243
	ChEMBL ID	CHEMBL2374089

*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:	634.2	ALogp:	3.8
HBD:	4	HBA:	6
Rotatable Bonds:	1	Lipinski's rule of five:	Rejected
Polar Surface Area:	108.0	Aromatic Rings:	10
Heavy Atoms:	45	QED Weighted:	0.233

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.383	MDCK Permeability:	0.00001060
Pgp-inhibitor:	0.979	Pgp-substrate:	0.995
Human Intestinal Absorption (HIA):	0.033	20% Bioavailability (F20%):	0.866
30% Bioavailability (F30%):	0.91

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.962	Plasma Protein Binding (PPB):	90.78%
Volume Distribution (VD):	2.19	Fu:	3.24%

ADMET: Metabolism

CYP1A2-inhibitor:	0.029	CYP1A2-substrate:	0.973
CYP2C19-inhibitor:	0.084	CYP2C19-substrate:	0.638
CYP2C9-inhibitor:	0.264	CYP2C9-substrate:	0.062
CYP2D6-inhibitor:	0.036	CYP2D6-substrate:	0.417
CYP3A4-inhibitor:	0.629	CYP3A4-substrate:	0.883

ADMET: Excretion

Clearance (CL):

5.996

Half-life (T1/2):

0.045

ADMET: Toxicity

hERG Blockers:	0.909	Human Hepatotoxicity (H-HT):	0.62
Drug-inuced Liver Injury (DILI):	0.556	AMES Toxicity:	0.022
Rat Oral Acute Toxicity:	0.985	Maximum Recommended Daily Dose:	0.992
Skin Sensitization:	0.224	Carcinogencity:	0.909
Eye Corrosion:	0.003	Eye Irritation:	0.01
Respiratory Toxicity:	0.989

*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
ENC001508		0.836			D0KR9U		0.224
ENC001507		0.783			D06IIB		0.224
ENC005404		0.769			D06AEO		0.219
ENC001499		0.671			D0W2EK		0.218
ENC003830		0.660			D0AR3J		0.216
ENC003453		0.578			D0Y2YP		0.216
ENC003831		0.546			D0M2QH		0.215
ENC001486		0.497			D0X7XG		0.212
ENC003833		0.450			D0S0NK		0.211
ENC005557		0.398			D0I2SD		0.208

*Note: the compound similarity was calculated by RDKIT.