NPASS Natural Product

Natural Product: NPC100849

Natural Product ID:	NPC100849
Common Name:	(3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-6',7'-dicarbaldehyde
IUPAC Name:	(3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-6',7'-dicarbaldehyde
Synonyms:
Molecular Formula:	C23H30O5
Standard InCHIKey:	WIGGVNIABVHHCS-QJAXDWLUSA-N
Standard InCHI:	InChI=1S/C23H30O5/c1-13-5-6-18-21(2,3)19(27)7-8-22(18,4)23(13)10-15-17(26)9-14(11-24)16(12-25)20(15)28-23/h9,11-13,18-19,26-27H,5-8,10H2,1-4H3/t13-,18+,19-,22+,23-/m1/s1
Canonical SMILES:	O=Cc1c(C=O)cc(c2c1O[C@]1(C2)[C@H](C)CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)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
NPO14816	Stachybotrys nephrospora	Species	Stachybotryaceae	Eukaryota				PMID[19299148]

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Biological Activity

Activity Type	# Activity
IC50	6
Ki	2

Activity Type	# Activity
Individual Protein	7
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT4188	Individual Protein	Fucosyltransferase 5	Homo sapiens	Ki	=	10700	nM	10.1039/C4MD00086B
NPT4188	Individual Protein	Fucosyltransferase 5	Homo sapiens	Ki	=	9700	nM	10.1039/C4MD00086B
NPT4188	Individual Protein	Fucosyltransferase 5	Homo sapiens	IC50	=	11300	nM	10.1039/C4MD00086B
NPT5655	Individual Protein	CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1	Homo sapiens	IC50	=	6700	nM	10.1039/C4MD00086B
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.85	ug/ml	19299148
NPT6629	Individual Protein	CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase	Homo sapiens	IC50	=	10000	nM	10.1039/C4MD00086B
NPT6722	Individual Protein	Fucosyltransferase 6	Homo sapiens	IC50	=	20900	nM	10.1039/C4MD00086B
NPT6724	Individual Protein	Beta-galactoside alpha-2,6-sialyltransferase 1	Homo sapiens	IC50	=	610	nM	10.1039/C4MD00086B

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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 NPC100849 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	316
0.1-0.2	1170
0.2-0.3	2188
0.3-0.4	4314
0.4-0.5	7644
0.5-0.6	4211
0.6-0.7	3725
0.7-0.8	5145
0.8-0.85	1825
0.85-0.9	330
0.9-0.95	21
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8614	High Similarity	NPC25361
0.8614	High Similarity	NPC472277
0.8614	High Similarity	NPC474591
0.8614	High Similarity	NPC469664
0.8614	High Similarity	NPC472049

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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 NPC100849 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	323
0.1-0.2	899
0.2-0.3	1610
0.3-0.4	2544
0.4-0.5	2008
0.5-0.6	1121
0.6-0.7	456
0.7-0.8	171
0.8-0.85	25
0.85-0.9	4
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7	Intermediate Similarity	NPD1203	Approved
0.7006	Intermediate Similarity	NPD5616	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD1613	Approved
0.7019	Intermediate Similarity	NPD2861	Phase 2

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Structure

External Identifiers

PubChem CID	9886484
ChEMBL	CHEMBL1170899
ZINC

Physicochemical Properties

Molecular Weight:	386.21
ALogP:	9.00E-04
MLogP:	3.44
XLogP:	3.674
# Rotatable Bonds:	8
Polar Surface Area:	83.83
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	28

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