NPASS Natural Product

Natural Product: NPC164600

Natural Product ID:	NPC164600
Common Name:	Angustifolin
IUPAC Name:
Synonyms:	Angustifolin
Molecular Formula:	C21H28O6
Standard InCHIKey:	OCIBRRBOOBNKJY-CQVBDWECSA-N
Standard InCHI:	InChI=1S/C21H28O6/c1-11-12-7-13(22)14-20(10-27-18(24)21(14,8-12)16(11)23)6-4-5-19(2)9-26-17(25-3)15(19)20/h12-15,17,22H,1,4-10H2,2-3H3/t12-,13-,14+,15-,17+,19+,20-,21+/m1/s1
Canonical SMILES:	CO[C@H]1OC[C@]2([C@@H]1[C@]1(CCC2)COC(=O)[C@]23[C@H]1[C@H](O)C[C@H](C2)C(=C)C3=O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO18146	Kadsura angustifolia	Species	Schisandraceae	Eukaryota	TCMID*
NPO18253	Isodon angustifolia	Species	Lamiaceae	Eukaryota	HerDing*
NPO18253	Isodon angustifolia	Species	Lamiaceae	Eukaryota	TCMID*
NPO27599	Kadsura ananosma	Species	Schisandraceae	Eukaryota	TCMID*
NPO28626.2	Isodon rubescens var. lushiensis	Varieties	Lamiaceae	Eukaryota	HerDing*
NPO28626.2	Isodon rubescens var. lushiensis	Varieties	Lamiaceae	Eukaryota	PMID[14575445]
NPO28626.2	Isodon rubescens var. lushiensis	Varieties	Lamiaceae	Eukaryota	TCMID*

Showing 1 to 7 of 7 entries

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	IC50	=	0.23	ug/ml	14575445

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Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC164600 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	153
0.1-0.2	1064
0.2-0.3	3786
0.3-0.4	6477
0.4-0.5	8913
0.5-0.6	4256
0.6-0.7	4411
0.7-0.8	1647
0.8-0.85	105
0.85-0.9	65
0.9-0.95	6
0.95-1	6

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Similarity Score	Similarity Level	Natural Product ID
0.7941	Intermediate Similarity	NPC181594
0.7944	Intermediate Similarity	NPC469985
0.7946	Intermediate Similarity	NPC320118
0.7946	Intermediate Similarity	NPC157441
0.7946	Intermediate Similarity	NPC52634

Showing 1 to 5 of 200 entries

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Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC164600 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	159
0.1-0.2	1771
0.2-0.3	3988
0.3-0.4	2111
0.4-0.5	634
0.5-0.6	250
0.6-0.7	192
0.7-0.8	56
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6311	Remote Similarity	NPD5217	Approved
0.6311	Remote Similarity	NPD5127	Approved
0.6333	Remote Similarity	NPD5168	Approved
0.6336	Remote Similarity	NPD8336	Approved
0.6336	Remote Similarity	NPD8337	Approved

Showing 1 to 5 of 200 entries

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Structure

CID164600 OpenBabel06191715532D 27 31 0 0 1 0 0 0 0 0999 V2000 3.0209 -2.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9352 -2.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4678 1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6068 -2.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 -2.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8155 -2.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8157 -3.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 -1.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0772 -0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8156 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 -2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 -2.8253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0001 -2.8253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.8835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6069 -0.9558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7574 -1.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 -0.0620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8156 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 -1.4127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8155 -1.4126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8156 -1.4126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7956 -3.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -0.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 -0.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1855 0.6170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7056 0.0335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 19 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 19 1 0 0 0 0 9 26 1 0 0 0 0 10 20 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 7 1 6 0 0 0 13 14 1 0 0 0 0 13 22 1 1 0 0 0 14 20 1 1 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 1 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 23 2 0 0 0 0 17 25 1 6 0 0 0 17 26 1 0 0 0 0 18 21 1 0 0 0 0 18 24 2 0 0 0 0 18 27 1 0 0 0 0 19 2 1 6 0 0 0 20 6 1 1 0 0 0 21 8 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	21575185
ChEMBL	CHEMBL517598
ZINC

Physicochemical Properties

Molecular Weight:	376.19
ALogP:	-0.9293
MLogP:	3.11
XLogP:	1.323
# Rotatable Bonds:	4
Polar Surface Area:	82.06
# H-Bond Aceptor:	6
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	27

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