NPASS Natural Product

Natural Product: NPC109607

Natural Product ID:	NPC109607
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C27H34O11
Standard InCHIKey:	VKCVPDRXEYKUOZ-JXMROGBWSA-N
Standard InCHI:	InChI=1S/C27H34O11/c1-7-10(2)22(32)37-17-15-11(3)8-14(29)20(31)25(15,6)24-26-9-35-27(24,34)19(30)12(4)16(26)18(36-13(5)28)23(33)38-21(17)26/h7-8,12,15-21,24,30-31,34H,9H2,1-6H3/b10-7+
Canonical SMILES:	C/C=C(/C(=O)OC1C2OC(=O)C(C3C42COC(C4C2(C1C(=CC(=O)C2O)C)C)(C(C3C)O)O)OC(=O)C)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
NPO26237	Piper longum	Species	Piperaceae	Eukaryota				TCMID*
NPO878	Hannoa undulata	Species	Simaroubaceae	Eukaryota				TCMID*

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Biological Activity

Activity Type	# Activity
GI50	58

Activity Type	# Activity
Cell Line	58

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	GI50	37.5	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	37.5	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	37.5	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	38.55	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	143.88	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	37.67	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	74.13	nM	PubChem BioAssay data set
NPT168	Cell Line	P388	Mus musculus	GI50	37.5	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	37.5	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	197.24	nM	PubChem BioAssay data set

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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 NPC109607 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	176
0.1-0.2	871
0.2-0.3	2469
0.3-0.4	4347
0.4-0.5	7196
0.5-0.6	7819
0.6-0.7	4438
0.7-0.8	2964
0.8-0.85	440
0.85-0.9	135
0.9-0.95	27
0.95-1	7

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Similarity Score	Similarity Level	Natural Product ID
0.8443	Intermediate Similarity	NPC285091
0.8443	Intermediate Similarity	NPC477745
0.8443	Intermediate Similarity	NPC225049
0.8448	Intermediate Similarity	NPC469496
0.8448	Intermediate Similarity	NPC194273

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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 NPC109607 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	174
0.1-0.2	1311
0.2-0.3	3246
0.3-0.4	2765
0.4-0.5	974
0.5-0.6	417
0.6-0.7	145
0.7-0.8	119
0.8-0.85	10
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
0.6506	Remote Similarity	NPD8407	Phase 2
0.6513	Remote Similarity	NPD7239	Suspended
0.6525	Remote Similarity	NPD8035	Phase 2
0.6525	Remote Similarity	NPD8034	Phase 2
0.6552	Remote Similarity	NPD6903	Approved

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Structure

CID109607 OpenBabel06191715462D 38 42 0 0 1 0 0 0 0 0999 V2000 -0.5194 -6.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -5.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8778 -4.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1522 -0.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 -1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0285 -0.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5194 -5.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7271 -2.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3989 -0.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3299 -5.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8778 -3.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2563 -0.4227 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4870 -1.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7271 -1.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0285 -2.5328 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2351 -1.1285 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1792 -3.0232 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7885 -1.5128 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2824 0.0340 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8778 -1.0618 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3299 -2.5328 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3299 -4.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8331 -2.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -1.0618 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0285 -1.5521 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3299 -1.5521 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9753 -0.1025 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4786 -2.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5764 -1.0618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 0.9831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8778 -0.0811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5194 -4.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7429 -2.5510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8553 0.3304 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 -1.6419 -1.0297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 -4.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3353 -2.6389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 25 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 26 1 0 0 0 0 9 35 1 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 13 28 2 0 0 0 0 13 36 1 0 0 0 0 14 20 1 0 0 0 0 14 29 2 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 23 1 0 0 0 0 18 36 1 0 0 0 0 19 27 1 0 0 0 0 19 30 1 0 0 0 0 20 25 1 0 0 0 0 20 31 1 0 0 0 0 21 26 1 0 0 0 0 21 38 1 0 0 0 0 22 32 2 0 0 0 0 22 37 1 0 0 0 0 23 33 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 34 1 0 0 0 0 27 35 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5476831
ChEMBL	CHEMBL2006033
ZINC

Physicochemical Properties

Molecular Weight:	534.21
ALogP:	-0.5951
MLogP:	3.22
XLogP:	0.909
# Rotatable Bonds:	14
Polar Surface Area:	165.89
# H-Bond Aceptor:	11
# H-Bond Donor:	3
# Rings:	5
# Heavy Atoms:	38

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