NPASS Natural Product

Natural Product: NPC100329

Natural Product ID:	NPC100329
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C19H24O7
Standard InCHIKey:	AEGWYWSJGKOLGB-LNVBUOCNSA-N
Standard InCHI:	InChI=1S/C19H24O7/c1-7(2)13-11-8(5-10(21)25-13)19(4)15-14(12(11)22)26-17(24)18(15,3)6-9(20)16(19)23/h5,7,9,12,14-16,20,22-23H,6H2,1-4H3/t9-,12-,14-,15?,16-,18+,19-/m1/s1
Canonical SMILES:	O=c1oc(C(C)C)c2c(c1)[C@@]1(C)[C@H](O)[C@H](O)C[C@]3(C1[C@@H]([C@@H]2O)OC3=O)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
NPO5234	Myrica nagi	Species	Myricaceae	Eukaryota				TCMID*
NPO7004	Podocarpus polystachyus	Species	Podocarpaceae	Eukaryota				TCMID*

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Biological Activity

Activity Type	# Activity
AC50	3
EC50	1
IC50	5
Potency	37

Activity Type	# Activity
Cell Line	2
Individual Protein	24
Organism	2
Others	17
Protein Complex	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		5173.5	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		1032.3	nM	PubChem BioAssay data set
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency		7079.5	nM	PubChem BioAssay data set
NPT105	Individual Protein	Muscleblind-like protein 1	Homo sapiens	Potency		100000	nM	PubChem BioAssay data set
NPT1197	Individual Protein	Huntingtin	Homo sapiens	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT1282	Individual Protein	Microphthalmia-associated transcription factor	Homo sapiens	AC50	=	1628	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		18356.4	nM	PubChem BioAssay data set
NPT154	Individual Protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency		8912.5	nM	PubChem BioAssay data set
NPT154	Individual Protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency		5173.5	nM	PubChem BioAssay data set
NPT154	Individual Protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency		2909.3	nM	PubChem BioAssay data set

Showing 1 to 10 of 43 entries

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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 NPC100329 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	159
0.1-0.2	703
0.2-0.3	2215
0.3-0.4	3730
0.4-0.5	5729
0.5-0.6	10645
0.6-0.7	5473
0.7-0.8	2085
0.8-0.85	114
0.85-0.9	22
0.9-0.95	6
0.95-1	8

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Similarity Score	Similarity Level	Natural Product ID
0.7895	Intermediate Similarity	NPC473921
0.7899	Intermediate Similarity	NPC470779
0.7899	Intermediate Similarity	NPC67569
0.7905	Intermediate Similarity	NPC53555
0.7909	Intermediate Similarity	NPC99510

Showing 1 to 5 of 200 entries

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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 NPC100329 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	156
0.1-0.2	1097
0.2-0.3	2999
0.3-0.4	2866
0.4-0.5	1293
0.5-0.6	505
0.6-0.7	212
0.7-0.8	32
0.8-0.85	1
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
0.6161	Remote Similarity	NPD1696	Phase 3
0.6164	Remote Similarity	NPD4628	Phase 3
0.6174	Remote Similarity	NPD5207	Approved
0.6186	Remote Similarity	NPD7839	Suspended
0.621	Remote Similarity	NPD5128	Approved

Showing 1 to 5 of 200 entries

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Structure

CID100329 OpenBabel06191715442D 26 29 0 0 1 0 0 0 0 0999 V2000 -3.9599 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3105 -1.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8159 2.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3834 2.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1349 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 2.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1352 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3511 1.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7837 3.1674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9187 1.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3512 0.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5676 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1351 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7836 0.4524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7839 1.3573 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5675 2.7148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7837 1.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5676 1.8098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7838 4.1094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7433 1.8338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5676 -0.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3833 3.1858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 1.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9188 0.4526 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 7 1 0 0 0 0 2 7 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 6 0 0 0 10 21 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 22 1 6 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 6 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 19 1 6 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 17 26 1 0 0 0 0 18 3 1 1 0 0 0 19 4 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	12004631
ChEMBL	CHEMBL1586581
ZINC

Physicochemical Properties

Molecular Weight:	364.15
ALogP:	-0.725
MLogP:	2.78
XLogP:	-0.457
# Rotatable Bonds:	8
Polar Surface Area:	113.29
# H-Bond Aceptor:	7
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	26

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