NPASS Natural Product

Natural Product: NPC12006

Natural Product ID:	NPC12006
Common Name:	Canangafruiticoside E
IUPAC Name:	[(1S,3S,4S)-4-formyl-3-hydroxy-4-[(Z)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]cyclohexyl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Synonyms:
Molecular Formula:	C25H32O12
Standard InCHIKey:	XRPQSBLZOWCYLI-ZUTDVGCPSA-N
Standard InCHI:	InChI=1S/C25H32O12/c26-11-18-21(32)22(33)23(34)24(37-18)35-8-7-25(13-27)6-5-15(10-19(25)30)12-36-20(31)4-2-14-1-3-16(28)17(29)9-14/h1-4,7-9,13,15,18-19,21-24,26,28-30,32-34H,5-6,10-12H2/b4-2+,8-7-/t15-,18+,19-,21+,22-,23+,24+,25+/m0/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O/C=C[C@@]2(C=O)CC[C@@H](C[C@@H]2O)COC(=O)/C=C/c2ccc(c(c2)O)O)[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
NPO9348	Cananga odorata	Species	Annonaceae	Eukaryota	Flower buds	Thailand		PMID[24601675]

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Biological Activity

Activity Type	# Activity
Others	7

Activity Type	# Activity
Others	7

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Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Inhibition	=	9.3	%	18591268
NPT2	Others	Unspecified	Inhibition	=	-8.5	%	21469692
NPT2	Others	Unspecified	Inhibition	>	100	%	16499318
NPT2	Others	Unspecified	Inhibition	=	12.2	%	18811205
NPT2	Others	Unspecified	Activity	>	95.2	%	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified	Inhibition	=	-3.8	%	22037378
NPT2	Others	Unspecified	Inhibition	=	11.4	%	24901800

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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 NPC12006 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	272
0.1-0.2	944
0.2-0.3	2032
0.3-0.4	3800
0.4-0.5	6618
0.5-0.6	5820
0.6-0.7	6165
0.7-0.8	4780
0.8-0.85	408
0.85-0.9	48
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8235	Intermediate Similarity	NPC476864
0.8235	Intermediate Similarity	NPC287615
0.8235	Intermediate Similarity	NPC83743
0.8235	Intermediate Similarity	NPC216819
0.8235	Intermediate Similarity	NPC476866

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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 NPC12006 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	278
0.1-0.2	750
0.2-0.3	1618
0.3-0.4	2664
0.4-0.5	2091
0.5-0.6	1211
0.6-0.7	467
0.7-0.8	80
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6627	Remote Similarity	NPD7003	Approved
0.6628	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6628	Remote Similarity	NPD6385	Approved
0.6628	Remote Similarity	NPD6386	Approved
0.663	Remote Similarity	NPD8407	Phase 2

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Structure

NPC12006 OpenBabel07101719512D 37 39 0 0 1 0 0 0 0 0999 V2000 -9.5622 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8301 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4282 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8301 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6962 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0981 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6962 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2321 -1.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4282 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5622 2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3660 -0.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9641 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5000 -0.8660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2942 2.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5622 3.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3660 0.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0981 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9641 -1.8660 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 3 2 0 0 0 0 1 14 1 0 0 0 0 2 4 2 0 0 0 0 2 14 1 0 0 0 0 3 16 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 25 1 0 0 0 0 7 8 2 0 0 0 0 8 35 1 0 0 0 0 9 14 2 0 0 0 0 9 17 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 26 1 0 0 0 0 12 36 1 0 0 0 0 13 25 1 0 0 0 0 13 27 2 0 0 0 0 15 12 1 6 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 11 1 6 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 25 1 6 0 0 0 19 30 1 0 0 0 0 20 31 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 32 1 1 0 0 0 22 23 1 0 0 0 0 22 33 1 6 0 0 0 23 24 1 0 0 0 0 23 34 1 1 0 0 0 24 35 1 6 0 0 0 24 37 1 0 0 0 0 25 7 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	90676280
ChEMBL	CHEMBL3262194
ZINC

Physicochemical Properties

Molecular Weight:	524.19
ALogP:	-3.7048
MLogP:	2.89
XLogP:	1.308
# Rotatable Bonds:	17
Polar Surface Area:	203.44
# H-Bond Aceptor:	10
# H-Bond Donor:	7
# Rings:	3
# Heavy Atoms:	37

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