NPASS Natural Product

Natural Product: NPC472223

Natural Product ID:	NPC472223
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C30H44O4
Standard InCHIKey:	NIUCEBZXUKPYSV-AMURYNPWSA-N
Standard InCHI:	InChI=1S/C30H44O4/c1-18-16-29(33-24(18)32)17-19(2)30(34-29)15-14-27(6)21-8-9-22-25(3,4)23(31)11-12-26(22,5)20(21)10-13-28(27,30)7/h8,18-20,22H,9-17H2,1-7H3/t18-,19-,20-,22+,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@@H]1C2=CC[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	=	15500	nM	22464133
NPT2	Others	Unspecified		IC50	=	13500	nM	15217298
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	14100	nM	19651906
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	=	20700	nM	23398362

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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 NPC472223 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	159
0.1-0.2	938
0.2-0.3	4075
0.3-0.4	11271
0.4-0.5	5002
0.5-0.6	4431
0.6-0.7	4337
0.7-0.8	643
0.8-0.85	25
0.85-0.9	5
0.9-0.95	2
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7391	Intermediate Similarity	NPC153987
0.7391	Intermediate Similarity	NPC231431
0.7391	Intermediate Similarity	NPC44083
0.7391	Intermediate Similarity	NPC471475
0.7391	Intermediate Similarity	NPC158846

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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 NPC472223 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	165
0.1-0.2	1393
0.2-0.3	4269
0.3-0.4	2305
0.4-0.5	559
0.5-0.6	203
0.6-0.7	160
0.7-0.8	87
0.8-0.85	18
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6423	Remote Similarity	NPD6336	Discontinued
0.6429	Remote Similarity	NPD7525	Registered
0.6449	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6449	Remote Similarity	NPD7732	Phase 3
0.6449	Remote Similarity	NPD5221	Approved

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Structure

NPC472223 OpenBabel07101718252D 34 39 0 0 1 0 0 0 0 0999 V2000 -2.4754 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4504 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7446 -4.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -4.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3877 -1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2511 -2.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2511 0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6989 -3.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5433 -3.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5433 -0.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0764 -2.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -1.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6989 -0.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 -1.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -1.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 0.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 1.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5004 1.4625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5004 0.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5433 -1.5776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6989 -2.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3877 -3.0401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0764 -3.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 2.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2321 -3.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3877 -2.0651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8546 -1.5776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8546 -0.6026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 0.9750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9273 -0.3013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9208 -3.5276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 3.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9500 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 19 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 21 2 0 0 0 0 9 22 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 26 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 1 1 1 0 0 0 18 24 1 0 0 0 0 19 30 1 1 0 0 0 20 21 1 0 0 0 0 20 26 1 1 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 6 0 0 0 23 25 1 0 0 0 0 23 31 2 0 0 0 0 24 32 2 0 0 0 0 24 33 1 0 0 0 0 26 5 1 6 0 0 0 27 28 1 1 0 0 0 28 30 1 1 0 0 0 29 16 1 6 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 30 15 1 1 0 0 0 30 34 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3353331
ZINC

Physicochemical Properties

Molecular Weight:	468.32
ALogP:	2.7023
MLogP:	4.32
XLogP:	6.115
# Rotatable Bonds:	7
Polar Surface Area:	52.6
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	6
# Heavy Atoms:	34

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