NPASS Natural Product

Natural Product: NPC104129

Natural Product ID:	NPC104129
Common Name:	Patriridoside H
IUPAC Name:	(2R,3R,4S,5S,6R)-2-[[(3aR,6aS)-6-methyl-3-methylidene-3a,4-dihydrocyclopenta[b]furan-6a-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
Synonyms:	Patriridoside H
Molecular Formula:	C21H32O11
Standard InCHIKey:	MCGBJAYWLFYYJH-LRIWWYBNSA-N
Standard InCHI:	InChI=1S/C21H32O11/c1-10-5-31-21(11(2)3-4-12(10)21)9-30-18-16(25)15(24)14(23)13(32-18)6-28-19-17(26)20(27,7-22)8-29-19/h3,12-19,22-27H,1,4-9H2,2H3/t12-,13-,14-,15+,16-,17+,18-,19-,20-,21-/m1/s1
Canonical SMILES:	OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OC[C@@]23OCC(=C)[C@H]3CC=C2C)[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
NPO14197	Patrinia scabra	Species	Caprifoliaceae	Eukaryota	Roots			PMID[23002924]

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	50000	nM	20151678
NPT2	Others	Unspecified		IC50	=	9400	nM	22364746

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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 NPC104129 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	106
0.1-0.2	1117
0.2-0.3	3948
0.3-0.4	10744
0.4-0.5	8024
0.5-0.6	4931
0.6-0.7	1810
0.7-0.8	202
0.8-0.85	5
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.7009	Intermediate Similarity	NPC476538
0.7009	Intermediate Similarity	NPC476539
0.7009	Intermediate Similarity	NPC98696
0.701	Intermediate Similarity	NPC148534
0.7011	Intermediate Similarity	NPC474078

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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 NPC104129 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	120
0.1-0.2	1717
0.2-0.3	4351
0.3-0.4	2194
0.4-0.5	532
0.5-0.6	205
0.6-0.7	42
0.7-0.8	0
0.8-0.85	0
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
0.56	Remote Similarity	NPD5125	Phase 3
0.56	Remote Similarity	NPD5126	Approved
0.5612	Remote Similarity	NPD7625	Phase 1
0.5625	Remote Similarity	NPD7736	Approved
0.5636	Remote Similarity	NPD7839	Suspended

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Structure

NPC104129 OpenBabel07101718312D 32 35 0 0 1 0 0 0 0 0999 V2000 -1.7601 -1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3479 -0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -2.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -2.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 -0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9781 -3.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2871 -2.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -1.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8080 0.3136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2147 1.2271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6269 2.0361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6324 1.9316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6691 -2.1510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2257 1.0181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9781 -1.1999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4781 -2.7388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4781 -4.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2093 1.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0337 2.9497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 2.7406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 -2.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9781 -3.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3903 -0.3909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9781 -1.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 0.9135 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 -0.8135 0.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 11 2 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 28 1 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 8 20 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 11 21 1 0 0 0 0 12 21 1 6 0 0 0 13 6 1 6 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 1 0 0 0 15 16 1 0 0 0 0 15 24 1 6 0 0 0 16 18 1 0 0 0 0 16 25 1 1 0 0 0 17 19 1 0 0 0 0 17 20 1 6 0 0 0 17 26 1 0 0 0 0 18 30 1 6 0 0 0 18 32 1 0 0 0 0 19 28 1 1 0 0 0 19 29 1 0 0 0 0 20 27 1 6 0 0 0 21 9 1 1 0 0 0 21 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	71458433
ChEMBL	CHEMBL2152446
ZINC

Physicochemical Properties

Molecular Weight:	460.19
ALogP:	-2.5775
MLogP:	2.56
XLogP:	-2.989
# Rotatable Bonds:	14
Polar Surface Area:	167.53
# H-Bond Aceptor:	11
# H-Bond Donor:	6
# Rings:	4
# Heavy Atoms:	32

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