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	(+)-Rugulosin
	Molecular Formula	C30H22O10
	IUPAC Name*	(1R,2S,13R,14S,15R,16R,17S,28S)-8,10,14,23,25,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone
	SMILES	CC1=CC2=C(C(=C1)O)C(=C3C(=O)[C@H]4[C@H]([C@H]5[C@]3(C2=O)[C@@H]6[C@H]([C@H]5[C@@]47C(=C(C8=C(C7=O)C=C(C=C8O)C)O)C6=O)O)O)O
	InChI	InChI=1S/C30H22O10/c1-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(2)6-12(14)32/h3-6,15-16,19-20,23-24,31-36H,1-2H3/t15-,16-,19+,20+,23-,24-,29+,30+/m0/s1
	InChIKey	QFDPVUTXKUGISP-PUTAFCBNSA-N
	Synonyms	Rugulosin A; (+)-Rugulosin; RUGULOSIN; Radicalisin; 23537-16-8; 7020AB775D; NSC 160880; (1R,2S,13R,14S,15R,16R,17S,28S)-8,10,14,23,25,28-Hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone; (+)-Rugulosin (VAN); CCRIS 4402; NSC-160880; NSC-249990; NSC 249990; RUGULOSIN [IARC]; UNII-7020AB775D; DTXSID40891838; 5H,6H-6,13a,5a,14-(1,2,3,4)Butanetetraylcycloocta(1,2-b:5,6-b')dinaphthalene-5,8,13,16(14H)-tetrone, 1,7,9,15,17,20-hexahydroxy-3,11-dimethyl-, (5aS,6R,13aS,14R,17S,18R,19R,20S)-; 5H,6H-6,13a,5a,14-(1,2,3,4)Butanetetraylcycloocta(1,2-b:5,6-b')dinaphthalene-5,8,13,16(14H)-tetrone, 1,7,9,15,17,20-hexahydroxy-3,11-dimethyl-, (5aS-(5aR,6S,13aR,14S,17R,18S,19S,20R))-; HY-129806; 5H,6H-6,13a,5a,14-(1,2,3,4)Butanetetraylcycloocta(1,2-b:5,6-b')dinaphthalene-5,8,13,16(14H)-tetrone, 1,7,9,15,17,20-hexahydroxy-3,11-dimethyl- (VAN); 5H,6H-6,13A,5A,14-(1,2,3,4-BUTANETETRAYLCYCLOOCTA(1,2-B:5,6-B')DINAPHTHALENE-5,8,13,16(14H)-TETRONE, 1,7,9,15,17,20-HEXAHYDROXY-3,11-DIMETHYL-, (5AS,6R,13AS,14R,17S,18R,19R,20S)-
	CAS	23537-16-8
	PubChem CID	24776464
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Naphthalenes Subclass: Naphthols and derivatives Direct Parent: Naphthols and derivatives	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:	542.5	ALogp:	1.0
HBD:	6	HBA:	10
Rotatable Bonds:	0	Lipinski's rule of five:	Rejected
Polar Surface Area:	190.0	Aromatic Rings:	8
Heavy Atoms:	40	QED Weighted:	0.288

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.152	MDCK Permeability:	0.00000838
Pgp-inhibitor:	0.006	Pgp-substrate:	0.989
Human Intestinal Absorption (HIA):	0.047	20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.012	Plasma Protein Binding (PPB):	85.12%
Volume Distribution (VD):	1.53	Fu:	5.52%

ADMET: Metabolism

CYP1A2-inhibitor:	0.036	CYP1A2-substrate:	0.858
CYP2C19-inhibitor:	0.035	CYP2C19-substrate:	0.062
CYP2C9-inhibitor:	0.06	CYP2C9-substrate:	0.086
CYP2D6-inhibitor:	0.044	CYP2D6-substrate:	0.149
CYP3A4-inhibitor:	0.448	CYP3A4-substrate:	0.148

ADMET: Excretion

Clearance (CL):

6.224

Half-life (T1/2):

0.013

ADMET: Toxicity

hERG Blockers:	0.297	Human Hepatotoxicity (H-HT):	0.132
Drug-inuced Liver Injury (DILI):	0.906	AMES Toxicity:	0.041
Rat Oral Acute Toxicity:	0.889	Maximum Recommended Daily Dose:	0.148
Skin Sensitization:	0.446	Carcinogencity:	0.011
Eye Corrosion:	0.041	Eye Irritation:	0.021
Respiratory Toxicity:	0.876

*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
ENC004265		0.790			D0J2NK		0.293
ENC004266		0.597			D0H1AR		0.289
ENC006102		0.439			D07JHH		0.276
ENC002421		0.420			D0S0LZ		0.272
ENC006027		0.403			D0FX2Q		0.249
ENC002945		0.358			D0R9WP		0.247
ENC003207		0.353			D0Z2LG		0.241
ENC000094		0.350			D09LBS		0.241
ENC000911		0.341			D0AZ8C		0.241
ENC000947		0.341			D08NQZ		0.239

*Note: the compound similarity was calculated by RDKIT.