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	Paspaline
	Molecular Formula	C28H39NO2
	IUPAC Name*	2-[(1S,2S,5S,7S,10S,11R,14S)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl]propan-2-ol
	SMILES	C[C@@]12CC[C@H](O[C@H]1CC[C@]3([C@H]2CC[C@@H]4[C@@]3(C5=C(C4)C6=CC=CC=C6N5)C)C)C(C)(C)O
	InChI	InChI=1S/C28H39NO2/c1-25(2,30)22-12-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-13-23(26)31-22/h6-9,17,21-23,29-30H,10-16H2,1-5H3/t17-,21-,22-,23-,26-,27-,28+/m0/s1
	InChIKey	WLAIEIMDXUAGPY-HSECPPETSA-N
	Synonyms	Paspaline; 11024-56-9; 3Q9SGU351D; 2H-1-Benzopyrano(5',6':6,7)indeno(1,2-b)indole-2-methanol, 3,4,4a,4b,5,6,6a,7,12,12b,12c,13,14,14a-tetradecahydro-alpha,alpha,4a,12b,12c-pentamethyl-, (2S-(2alpha,4aalpha,4bbeta,6aalpha,12bbeta,12calpha,14abeta))-; (-)-paspaline; 2-[(1S,2S,5S,7S,10S,11R,14S)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl]propan-2-ol; UNII-3Q9SGU351D; CHEMBL2408947; DTXSID70911553; CHEBI:181371; C20530; (2S,4AS,4BR,6AS,12BS,12CS,14AS)-3,4,4A,4B,5,6,6A,7,12,12B,12C,13,14,14A-TETRADECAHYDRO-.ALPHA.,.ALPHA.,4A,12B,12C-PENTAMETHYL-2H-1-BENZOPYRANO(5',6':6,7)INDENO(1,2-B)INDOLE-2-METHANOL; 2-(4a,12b,12c-Trimethyl-3,4,4a,4b,5,6,6a,7,12,12b,12c,13,14,14a-tetradecahydro-2H-[1]benzopyrano[5',6':6,7]indeno[1,2-b]indol-2-yl)propan-2-ol; 2H-1-BENZOPYRANO(5',6':6,7)INDENO(1,2-B)INDOLE-2-METHANOL, 3,4,4A,4B,5,6,6A,7,12,12B,12C,13,14,14A-TETRADECAHYDRO-.ALPHA.,.ALPHA.,4A,12B,12C-PENTAMETHYL-, (2S,4AS,4BR,6AS,12BS,12CS,14AS)-
	CAS	11024-56-9
	PubChem CID	115028
	ChEMBL ID	CHEMBL2408947

*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:	421.6	ALogp:	6.3
HBD:	2	HBA:	2
Rotatable Bonds:	1	Lipinski's rule of five:	Rejected
Polar Surface Area:	45.2	Aromatic Rings:	6
Heavy Atoms:	31	QED Weighted:	0.579

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.781	MDCK Permeability:	0.00002270
Pgp-inhibitor:	0.994	Pgp-substrate:	0.007
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.061
30% Bioavailability (F30%):	0.476

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.257	Plasma Protein Binding (PPB):	95.22%
Volume Distribution (VD):	1.172	Fu:	2.94%

ADMET: Metabolism

CYP1A2-inhibitor:	0.166	CYP1A2-substrate:	0.701
CYP2C19-inhibitor:	0.131	CYP2C19-substrate:	0.894
CYP2C9-inhibitor:	0.301	CYP2C9-substrate:	0.075
CYP2D6-inhibitor:	0.485	CYP2D6-substrate:	0.326
CYP3A4-inhibitor:	0.919	CYP3A4-substrate:	0.745

ADMET: Excretion

Clearance (CL):

8.65

Half-life (T1/2):

0.041

ADMET: Toxicity

hERG Blockers:	0.931	Human Hepatotoxicity (H-HT):	0.318
Drug-inuced Liver Injury (DILI):	0.096	AMES Toxicity:	0.009
Rat Oral Acute Toxicity:	0.946	Maximum Recommended Daily Dose:	0.925
Skin Sensitization:	0.706	Carcinogencity:	0.536
Eye Corrosion:	0.023	Eye Irritation:	0.029
Respiratory Toxicity:	0.979

*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
ENC004710		0.778			D08QKJ		0.314
ENC003933		0.708			D0U3GL		0.310
ENC005883		0.703			D0Q6NZ		0.297
ENC002951		0.654			D0H4JM		0.296
ENC002707		0.632			D06AWE		0.266
ENC003932		0.598			D0H2JP		0.266
ENC005989		0.596			D0U7GP		0.266
ENC003172		0.596			D01JGV		0.266
ENC002279		0.596			D04DJN		0.259
ENC001931		0.583			D08IWD		0.258

*Note: the compound similarity was calculated by RDKIT.