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	calicoferol D
	Molecular Formula	C28H42O2
	IUPAC Name*	(1R,3aS,7aR)-1-[(E,2S)-3,6-dimethylhept-3-en-2-yl]-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
	SMILES	CC1=C(C=C(C=C1)O)CCC2[C@@H]3CC[C@@H]([C@]3(CCC2=O)C)[C@H](C)/C(=C/CC(C)C)/C
	InChI	InChI=1S/C28H42O2/c1-18(2)7-8-19(3)21(5)25-13-14-26-24(27(30)15-16-28(25,26)6)12-10-22-17-23(29)11-9-20(22)4/h8-9,11,17-18,21,24-26,29H,7,10,12-16H2,1-6H3/b19-8+/t21-,24?,25-,26+,28-/m1/s1
	InChIKey	VCPSCMZUIRKCJL-HOCQEXNISA-N
	Synonyms	calicoferol D; (22E)-(8S)-3-hydroxy-22-methyl-9,10-seco-1,3,5(10),22-cholestatetraen-9-one; CHEBI:180195; LMST03020313; (1R,3aS,7aR)-1-[(E,2S)-3,6-dimethylhept-3-en-2-yl]-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
	CAS	NA
	PubChem CID	5283765
	ChEMBL ID	CHEMBL456935

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Sesquiterpenoids Direct Parent: Sesquiterpenoids	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:	410.6	ALogp:	7.9
HBD:	1	HBA:	2
Rotatable Bonds:	7	Lipinski's rule of five:	Rejected
Polar Surface Area:	37.3	Aromatic Rings:	3
Heavy Atoms:	30	QED Weighted:	0.479

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.814	MDCK Permeability:	0.00001320
Pgp-inhibitor:	0.614	Pgp-substrate:	0.013
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.959
30% Bioavailability (F30%):	0.961

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.736	Plasma Protein Binding (PPB):	98.81%
Volume Distribution (VD):	2.172	Fu:	1.41%

ADMET: Metabolism

CYP1A2-inhibitor:	0.233	CYP1A2-substrate:	0.703
CYP2C19-inhibitor:	0.57	CYP2C19-substrate:	0.883
CYP2C9-inhibitor:	0.607	CYP2C9-substrate:	0.954
CYP2D6-inhibitor:	0.73	CYP2D6-substrate:	0.897
CYP3A4-inhibitor:	0.923	CYP3A4-substrate:	0.486

ADMET: Excretion

Clearance (CL):

9.202

Half-life (T1/2):

0.274

ADMET: Toxicity

hERG Blockers:	0.099	Human Hepatotoxicity (H-HT):	0.272
Drug-inuced Liver Injury (DILI):	0.363	AMES Toxicity:	0.009
Rat Oral Acute Toxicity:	0.193	Maximum Recommended Daily Dose:	0.931
Skin Sensitization:	0.847	Carcinogencity:	0.038
Eye Corrosion:	0.142	Eye Irritation:	0.309
Respiratory Toxicity:	0.922

*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
ENC003337		0.305			D07VBA		0.311
ENC001942		0.303			D00ZFP		0.299
ENC002882		0.299			D08QMX		0.287
ENC005239		0.299			D0W6DG		0.284
ENC001764		0.299			D0U0XD		0.277
ENC001475		0.292			D03DXN		0.274
ENC002191		0.291			D0Z1FX		0.270
ENC006033		0.291			D0K5WS		0.270
ENC003458		0.289			D0Y7LD		0.269
ENC003797		0.287			D0T7ZQ		0.267

*Note: the compound similarity was calculated by RDKIT.