NPASS Natural Product

Natural Product: NPC29587

Natural Product ID:	NPC29587
Common Name:	n.a.
IUPAC Name:
Synonyms:	Pannellin 1-O-Acetate
Molecular Formula:	C30H28O10
Standard InCHIKey:	ZWGZFGVICLTCML-FBXUSQSGSA-N
Standard InCHI:	InChI=1S/C30H28O10/c1-16(31)39-27-22(28(32)36-4)23(17-8-6-5-7-9-17)30(18-10-12-19(34-2)13-11-18)29(27,33)24-20(40-30)14-21-25(26(24)35-3)38-15-37-21/h5-14,22-23,27,33H,15H2,1-4H3/t22-,23-,27-,29+,30+/m1/s1
Canonical SMILES:	COC(=O)[C@H]1[C@@H](OC(=O)C)[C@@]2([C@]([C@@H]1c1ccccc1)(Oc1c2c(OC)c2c(c1)OCO2)c1ccc(cc1)OC)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
NPO32616	aglaia sp.	Species	Meliaceae	Eukaryota				PMID[9868148]

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Biological Activity

Activity Type	# Activity
EC50	1
Others	1

Activity Type	# Activity
Organism	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT776	Organism	Spodoptera littoralis	Spodoptera littoralis	LC50	=	12.2	mg/kg	25700232
NPT776	Organism	Spodoptera littoralis	Spodoptera littoralis	EC50	=	1.2	mg/kg	DrugMatrix in vivo data: Biochemistry

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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 NPC29587 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	321
0.1-0.2	1216
0.2-0.3	2446
0.3-0.4	5056
0.4-0.5	7348
0.5-0.6	4185
0.6-0.7	4458
0.7-0.8	5451
0.8-0.85	377
0.85-0.9	17
0.9-0.95	10
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.8114	Intermediate Similarity	NPC125991
0.8114	Intermediate Similarity	NPC476200
0.8114	Intermediate Similarity	NPC478199
0.8114	Intermediate Similarity	NPC164937
0.8118	Intermediate Similarity	NPC302610

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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 NPC29587 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	321
0.1-0.2	863
0.2-0.3	1845
0.3-0.4	2642
0.4-0.5	1974
0.5-0.6	983
0.6-0.7	418
0.7-0.8	105
0.8-0.85	8
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
0.6609	Remote Similarity	NPD943	Approved
0.6615	Remote Similarity	NPD5953	Discontinued
0.6629	Remote Similarity	NPD5958	Discontinued
0.6629	Remote Similarity	NPD1607	Approved
0.663	Remote Similarity	NPD5808	Clinical (unspecified phase)

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Structure

NPC29587 OpenBabel07101718192D 40 45 0 0 1 0 0 0 0 0999 V2000 -1.2568 2.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6124 -2.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4641 3.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2212 3.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8711 -2.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9671 -1.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0321 -2.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2241 -0.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2891 -2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7061 -0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 0.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2459 -1.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5327 -0.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 -0.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8773 0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6423 3.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3851 -1.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0796 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1592 -1.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8734 0.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4641 0.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4132 1.9451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4132 1.0268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8734 1.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4641 1.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 1.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5398 2.2289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1562 2.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.4859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5398 0.7430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9261 4.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9952 2.1114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5398 2.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 -2.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 3.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0602 3.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3375 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3375 1.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 3.1023 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 16 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 18 2 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 31 2 0 0 0 0 16 39 1 0 0 0 0 17 23 1 0 0 0 0 19 34 1 0 0 0 0 20 24 1 0 0 0 0 20 40 1 0 0 0 0 21 25 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 6 0 0 0 23 30 1 1 0 0 0 24 26 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 26 35 1 0 0 0 0 27 29 1 6 0 0 0 27 39 1 0 0 0 0 28 32 2 0 0 0 0 28 36 1 0 0 0 0 29 30 1 1 0 0 0 29 33 1 0 0 0 0 30 18 1 1 0 0 0 30 40 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10554633
ChEMBL	CHEMBL513962
ZINC

Physicochemical Properties

Molecular Weight:	548.17
ALogP:	-1.9865
MLogP:	3.66
XLogP:	4.761
# Rotatable Bonds:	13
Polar Surface Area:	118.98
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	6
# Heavy Atoms:	40

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