NPASS Natural Product

Natural Product: NPC476025

Natural Product ID:	NPC476025
Common Name:	Nahocol A
IUPAC Name:	methyl 2-[5-hydroxy-2-[(6E,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl]oxyphenyl]acetate
Synonyms:
Molecular Formula:	C29H42O6
Standard InCHIKey:	KXTOXZSIGCDGHF-WCCLQZQWSA-N
Standard InCHI:	InChI=1S/C29H42O6/c1-8-29(6,35-26-15-14-24(30)18-23(26)19-27(32)34-7)16-10-12-21(4)11-9-13-22(5)28(33)25(31)17-20(2)3/h8,12,14-15,17-18,22,25,30-31H,1,9-11,13,16,19H2,2-7H3/b21-12+/t22?,25-,29?/m0/s1
Canonical SMILES:	COC(=O)Cc1cc(O)ccc1OC(CC/C=C(/CCCC(C(=O)[C@H](C=C(C)C)O)C)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
NPO11479	Sargassum siliquastrum	Species	Sargassaceae	Eukaryota		Subtidal zone (0-2 m) off the southwestern shore of Jeju Island, Korea	2003-APR	PMID[18817444]

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Individual Protein	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1087	Individual Protein	Isocitrate lyase	Candida albicans	IC50	=	50	ug/ml	15730238
NPT2	Others	Unspecified		IC50	>	200	ug/ml	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 NPC476025 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	210
0.1-0.2	893
0.2-0.3	1939
0.3-0.4	4421
0.4-0.5	8113
0.5-0.6	3787
0.6-0.7	5144
0.7-0.8	6290
0.8-0.85	66
0.85-0.9	16
0.9-0.95	3
0.95-1	7

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Similarity Score	Similarity Level	Natural Product ID
0.7881	Intermediate Similarity	NPC208507
0.7881	Intermediate Similarity	NPC472033
0.7881	Intermediate Similarity	NPC470910
0.7881	Intermediate Similarity	NPC472333
0.7885	Intermediate Similarity	NPC20530

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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 NPC476025 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	224
0.1-0.2	797
0.2-0.3	1579
0.3-0.4	2355
0.4-0.5	2081
0.5-0.6	1258
0.6-0.7	660
0.7-0.8	201
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
0.7007	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD2798	Approved
0.7014	Intermediate Similarity	NPD1610	Phase 2
0.7014	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7014	Intermediate Similarity	NPD1281	Approved

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Structure

NPC476025 OpenBabel07101718312D 35 35 0 0 1 0 0 0 0 0999 V2000 -2.3660 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -4.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1340 -3.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -2.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -3.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -1.0981 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -1.9641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1340 -1.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -0.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 29 1 0 0 0 0 7 34 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 21 1 0 0 0 0 12 21 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 24 2 0 0 0 0 15 26 2 0 0 0 0 16 29 1 0 0 0 0 17 20 2 0 0 0 0 17 25 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 22 28 1 0 0 0 0 23 26 1 0 0 0 0 24 30 1 0 0 0 0 25 28 1 0 0 0 0 25 31 1 1 0 0 0 26 35 1 0 0 0 0 27 32 2 0 0 0 0 27 34 1 0 0 0 0 28 33 2 0 0 0 0 29 35 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10767278
ChEMBL	CHEMBL522327
ZINC

Physicochemical Properties

Molecular Weight:	486.30
ALogP:	2.7189
MLogP:	3.99
XLogP:	4.79
# Rotatable Bonds:	24
Polar Surface Area:	93.06
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	35

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