NPASS Natural Product

Natural Product: NPC108141

Natural Product ID:	NPC108141
Common Name:	Blumenol C-Glucoside
IUPAC Name:	(4R)-3,5,5-trimethyl-4-[(3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one
Synonyms:
Molecular Formula:	C19H32O7
Standard InCHIKey:	NYLNHNDMNOPWAZ-CODAKJSOSA-N
Standard InCHI:	InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11-,13-,14+,15+,16-,17+,18+/m0/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H](CC[C@H]2C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)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
NPO14254	Kandelia candel	Species	Rhizophoraceae	Eukaryota	leaves and stems	Ha Long, Quang Ninh province, Vietnam	2014-JUL	PMID[25769817]
NPO16285	Stachys byzantina	Species	Lamiaceae	Eukaryota				UNPD*
NPO17799	Siraitia grosvenorii	Species	Cucurbitaceae	Eukaryota				UNPD*
NPO6341	Magonia glabrata	Species	Sapindaceae	Eukaryota				UNPD*
NPO9231	Mikania mendocina	Species	Asteraceae	Eukaryota				UNPD*

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Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Others	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	50000	nM	25769817

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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 NPC108141 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	138
0.1-0.2	802
0.2-0.3	2838
0.3-0.4	5531
0.4-0.5	9999
0.5-0.6	4395
0.6-0.7	5112
0.7-0.8	1876
0.8-0.85	174
0.85-0.9	20
0.9-0.95	2
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.7982	Intermediate Similarity	NPC239293
0.7982	Intermediate Similarity	NPC176005
0.8	Intermediate Similarity	NPC48692
0.8	Intermediate Similarity	NPC473058
0.8	Intermediate Similarity	NPC101450

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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 NPC108141 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	146
0.1-0.2	1383
0.2-0.3	3736
0.3-0.4	2525
0.4-0.5	799
0.5-0.6	285
0.6-0.7	249
0.7-0.8	36
0.8-0.85	0
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
0.6311	Remote Similarity	NPD4519	Discontinued
0.6311	Remote Similarity	NPD4623	Approved
0.6311	Remote Similarity	NPD8444	Approved
0.6311	Remote Similarity	NPD4693	Phase 3
0.6311	Remote Similarity	NPD5690	Phase 2

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Structure

CID108141 OpenBabel06191715452D 26 27 0 0 1 0 0 0 0 0999 V2000 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 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 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 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 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 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 1 10 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 13 1 0 0 0 0 11 2 1 1 0 0 0 11 25 1 0 0 0 0 12 21 2 0 0 0 0 13 6 1 1 0 0 0 13 19 1 0 0 0 0 14 9 1 6 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 1 0 0 0 16 17 1 0 0 0 0 16 23 1 6 0 0 0 17 18 1 0 0 0 0 17 24 1 1 0 0 0 18 25 1 6 0 0 0 18 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	38346961
ChEMBL	CHEMBL3400306
ZINC

Physicochemical Properties

Molecular Weight:	372.21
ALogP:	-0.8769
MLogP:	2.78
XLogP:	1.211
# Rotatable Bonds:	14
Polar Surface Area:	116.45
# H-Bond Aceptor:	7
# H-Bond Donor:	4
# Rings:	2
# Heavy Atoms:	26

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