NPASS Natural Product

Natural Product: NPC472504

Natural Product ID:	NPC472504
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C22H34O3
Standard InCHIKey:	QKHDLDUUJNERQH-RXDRQJMTSA-N
Standard InCHI:	InChI=1S/C22H34O3/c1-13-11-22-12-15(13)6-7-16(22)21(5)17(10-19(22)25-14(2)23)20(3,4)9-8-18(21)24/h15-19,24H,1,6-12H2,2-5H3/t15-,16+,17-,18+,19-,21+,22+/m1/s1
Canonical SMILES:	CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CC[C@@H]([C@]2([C@H]2[C@]31CC(=C)[C@@H](C3)CC2)C)O
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
NPO20739	Jungermannia hyalina	Species	Jungermanniaceae	Eukaryota		Guangxi Zhuang Autonomous Region, China		PMID[25856683]

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Biological Activity

Activity Type	# Activity
IC50	14

Activity Type	# Activity
Cell Line	6
Others	8

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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	>	50000	nM	23131412
NPT114	Cell Line	LoVo	Homo sapiens	IC50	>	50000	nM	18817444
NPT2	Others	Unspecified		IC50	>	50000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	>	50000	nM	12699389
NPT2	Others	Unspecified		IC50	>	50000	nM	21705224
NPT2	Others	Unspecified		IC50	>	50000	nM	22954735
NPT2	Others	Unspecified		IC50	>	50000	nM	18411318
NPT2	Others	Unspecified		IC50	>	50000	nM	19128055
NPT2	Others	Unspecified		IC50	>	50000	nM	18426954
NPT2410	Cell Line	NCI-H1299	Homo sapiens	IC50	>	50000	nM	22578111

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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 NPC472504 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	107
0.1-0.2	925
0.2-0.3	3588
0.3-0.4	10176
0.4-0.5	6364
0.5-0.6	3474
0.6-0.7	3913
0.7-0.8	2071
0.8-0.85	228
0.85-0.9	34
0.9-0.95	8
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8085	Intermediate Similarity	NPC177701
0.8085	Intermediate Similarity	NPC124544
0.8085	Intermediate Similarity	NPC31085
0.8085	Intermediate Similarity	NPC275990
0.8085	Intermediate Similarity	NPC214946

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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 NPC472504 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	122
0.1-0.2	1633
0.2-0.3	4092
0.3-0.4	2284
0.4-0.5	547
0.5-0.6	210
0.6-0.7	231
0.7-0.8	36
0.8-0.85	6
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
0.6346	Remote Similarity	NPD4633	Approved
0.6346	Remote Similarity	NPD5224	Approved
0.6346	Remote Similarity	NPD5211	Phase 2
0.6346	Remote Similarity	NPD5225	Approved
0.6348	Remote Similarity	NPD6370	Approved

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Structure

NPC472504 OpenBabel07101718282D 25 28 0 0 1 0 0 0 0 0999 V2000 -1.4576 -2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3557 1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8709 -1.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3709 -0.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 -1.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2650 -1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 -1.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 -2.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8709 -1.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 -0.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9195 0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 -1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4896 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5775 -0.3600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.7201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2472 -0.7201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6236 -1.8002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6236 0.3600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8709 -1.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 -1.0801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4896 2.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 -2.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 1.3600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 6 7 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 20 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 14 23 2 0 0 0 0 14 25 1 0 0 0 0 15 6 1 6 0 0 0 16 21 1 6 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 6 0 0 0 18 21 1 6 0 0 0 18 24 1 0 0 0 0 19 22 1 6 0 0 0 19 25 1 0 0 0 0 21 5 1 6 0 0 0 22 11 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3426516
ZINC

Physicochemical Properties

Molecular Weight:	346.25
ALogP:	1.4369
MLogP:	3.55
XLogP:	5.271
# Rotatable Bonds:	7
Polar Surface Area:	46.53
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	25

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