NPASS Natural Product

Natural Product: NPC469437

Natural Product ID:	NPC469437
Common Name:	Chrotacumine A
IUPAC Name:
Synonyms:
Molecular Formula:	C23H21NO6
Standard InCHIKey:	PJWARXSHHFSDKD-ZMYBRWDISA-N
Standard InCHI:	InChI=1S/C23H21NO6/c1-12-8-15(25)21-16(26)10-17-20(22(21)28-12)14-9-19(29-17)24(2)11-18(14)30-23(27)13-6-4-3-5-7-13/h3-8,10,14,18-19,26H,9,11H2,1-2H3/t14-,18-,19+/m1/s1
Canonical SMILES:	CN1C[C@@H](OC(=O)c2ccccc2)[C@H]2C[C@@H]1Oc1c2c2oc(C)cc(=O)c2c(c1)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
NPO654	Dysoxylum acutangulum	Species	Meliaceae	Eukaryota				PMID[19757855]

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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
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	10000	nM	19711971

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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 NPC469437 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	205
0.1-0.2	928
0.2-0.3	2448
0.3-0.4	6308
0.4-0.5	6684
0.5-0.6	4054
0.6-0.7	5889
0.7-0.8	4051
0.8-0.85	317
0.85-0.9	1
0.9-0.95	3
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8059	Intermediate Similarity	NPC470133
0.8059	Intermediate Similarity	NPC285630
0.8059	Intermediate Similarity	NPC290133
0.8059	Intermediate Similarity	NPC127059
0.8068	Intermediate Similarity	NPC51760

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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 NPC469437 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	167
0.1-0.2	592
0.2-0.3	1158
0.3-0.4	2012
0.4-0.5	2472
0.5-0.6	1678
0.6-0.7	845
0.7-0.8	222
0.8-0.85	12
0.85-0.9	3
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7089	Intermediate Similarity	NPD8366	Approved
0.7093	Intermediate Similarity	NPD5124	Phase 1
0.7093	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD6862	Phase 2
0.7114	Intermediate Similarity	NPD6874	Approved

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Structure

NPC469437 OpenBabel07101718242D 30 34 0 0 1 0 0 0 0 0999 V2000 -1.5880 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7357 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3854 -0.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 -0.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1023 -0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3953 0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9656 0.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7940 1.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 -1.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 1.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7940 0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1121 0.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5880 -0.9169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5880 1.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 -0.2278 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1761 -0.9169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5880 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7940 1.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7940 0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 1.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0188 -0.2278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.7506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5880 2.7506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6923 2.2955 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 3.1761 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 2.0588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 13 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 24 1 0 0 0 0 12 28 1 0 0 0 0 13 23 1 0 0 0 0 14 9 1 1 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 25 2 0 0 0 0 16 21 1 0 0 0 0 16 26 1 0 0 0 0 17 20 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 6 0 0 0 19 9 1 1 0 0 0 19 24 1 0 0 0 0 19 29 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 22 28 1 0 0 0 0 23 27 2 0 0 0 0 23 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	46882760
ChEMBL	CHEMBL1078718
ZINC

Physicochemical Properties

Molecular Weight:	407.14
ALogP:	-1.1548
MLogP:	3.22
XLogP:	3.636
# Rotatable Bonds:	6
Polar Surface Area:	85.3
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	30

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