NPASS Natural Product

Natural Product: NPC472237

Natural Product ID:	NPC472237
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C30H44O6
Standard InCHIKey:	AFAQACTXQLSZEJ-KQAOMJARSA-N
Standard InCHI:	InChI=1S/C30H44O6/c1-17-15-28(35-22(17)33)16-18(2)30(36-28)13-10-26(6)23(34)29(12-11-27(26,30)7)21(32)14-19-24(3,4)20(31)8-9-25(19,29)5/h17-19,21,32H,8-16H2,1-7H3/t17-,18-,19+,21+,25+,26+,27+,28-,29-,30-/m1/s1
Canonical SMILES:	C[C@@H]1C[C@]2(OC1=O)C[C@H]([C@]1(O2)CC[C@@]2([C@]1(C)CC[C@]1(C2=O)[C@@H](O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO33399	abies faxoniana	Species	Pinaceae	Eukaryota				PMID[25554367]

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Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	2
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	12300	nM	18687006
NPT2	Others	Unspecified		IC50	=	8200	nM	DrugMatrix in vivo data: Pathology
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	15400	nM	20479200
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	=	10100	nM	PubChem BioAssay data set

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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 NPC472237 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	234
0.1-0.2	2058
0.2-0.3	6746
0.3-0.4	10251
0.4-0.5	4131
0.5-0.6	5012
0.6-0.7	2156
0.7-0.8	285
0.8-0.85	14
0.85-0.9	1
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7156	Intermediate Similarity	NPC106760
0.7159	Intermediate Similarity	NPC477929
0.7174	Intermediate Similarity	NPC471045
0.7182	Intermediate Similarity	NPC98870
0.7184	Intermediate Similarity	NPC292775

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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 NPC472237 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	299
0.1-0.2	3214
0.2-0.3	3717
0.3-0.4	1190
0.4-0.5	348
0.5-0.6	243
0.6-0.7	138
0.7-0.8	12
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
0.5789	Remote Similarity	NPD8138	Approved
0.5794	Remote Similarity	NPD8328	Phase 3
0.5794	Remote Similarity	NPD6067	Discontinued
0.5804	Remote Similarity	NPD7638	Approved
0.581	Remote Similarity	NPD3618	Phase 1

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Structure

NPC472237 OpenBabel07101719512D 36 41 0 0 1 0 0 0 0 0999 V2000 2.1083 1.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 -3.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7267 -3.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9009 -4.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3710 -1.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9760 -1.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4123 -2.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9009 -1.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9474 -1.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0277 -0.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9227 -2.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6312 -3.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1209 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3094 -4.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9068 0.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9068 -1.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8136 0.9535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.5428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9474 -3.4463 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3777 -2.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4384 -3.7671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3741 0.1821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7363 -1.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9009 -3.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4707 -2.6206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0277 -1.2481 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1209 -1.5428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9068 -0.2946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5381 -2.8188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5604 -0.7714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3312 -2.6206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6126 -4.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3276 0.1821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5499 -1.2969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8136 -0.5893 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 2 18 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 1 1 1 0 0 0 17 22 1 0 0 0 0 18 30 1 1 0 0 0 19 24 1 0 0 0 0 19 25 1 1 0 0 0 20 24 1 0 0 0 0 20 31 2 0 0 0 0 21 29 1 1 0 0 0 21 32 1 0 0 0 0 22 33 2 0 0 0 0 22 35 1 0 0 0 0 23 26 1 0 0 0 0 23 29 1 0 0 0 0 23 34 2 0 0 0 0 25 29 1 6 0 0 0 26 27 1 1 0 0 0 27 30 1 1 0 0 0 28 15 1 6 0 0 0 28 35 1 0 0 0 0 28 36 1 0 0 0 0 29 12 1 6 0 0 0 30 13 1 1 0 0 0 30 36 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3353854
ZINC

Physicochemical Properties

Molecular Weight:	500.31
ALogP:	1.4167
MLogP:	4.1
XLogP:	3.14
# Rotatable Bonds:	8
Polar Surface Area:	89.9
# H-Bond Aceptor:	6
# H-Bond Donor:	1
# Rings:	6
# Heavy Atoms:	36

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