NPASS Natural Product

Natural Product: NPC256104

Natural Product ID:	NPC256104
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C30H48O7
Standard InCHIKey:	CLRGSPLGNCTOOL-AYFPVZIASA-N
Standard InCHI:	InChI=1S/C30H48O7/c1-15-12-30(37-26(15,3)4)29(7,34)25-23(36-30)11-19-18-9-8-17-10-22(35-16(2)31)20(32)13-27(17,5)24(18)21(33)14-28(19,25)6/h15,17-25,32-34H,8-14H2,1-7H3/t15-,17-,18-,19-,20+,21-,22-,23-,24+,25-,27-,28-,29+,30-/m0/s1
Canonical SMILES:	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)[C@@H](O)C[C@]1([C@H]3C[C@H]2[C@@H]1[C@@]([C@]1(O2)C[C@@H](C(O1)(C)C)C)(C)O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO19653	Isis hippuris	Species	Isididae	Eukaryota				PMID[15974612]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	3
Others	2

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	52000	nM	21856049
NPT2	Others	Unspecified		IC50	=	1.46	ug/ml	15679308
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	2.06	ug/ml	26280920
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	0.74	ug/ml	15711537
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	2.41	ug/ml	26225905

Showing 1 to 5 of 5 entries

Previous1Next

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 NPC256104 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	243
0.1-0.2	2094
0.2-0.3	5786
0.3-0.4	10678
0.4-0.5	4723
0.5-0.6	3693
0.6-0.7	2740
0.7-0.8	705
0.8-0.85	166
0.85-0.9	52
0.9-0.95	5
0.95-1	4

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.8046	Intermediate Similarity	NPC128951
0.8046	Intermediate Similarity	NPC105208
0.8046	Intermediate Similarity	NPC192046
0.8061	Intermediate Similarity	NPC473518
0.8085	Intermediate Similarity	NPC65550

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC256104 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	294
0.1-0.2	3331
0.2-0.3	3682
0.3-0.4	1146
0.4-0.5	349
0.5-0.6	238
0.6-0.7	98
0.7-0.8	21
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.56	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.5603	Remote Similarity	NPD5174	Approved
0.5603	Remote Similarity	NPD5175	Approved
0.5607	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.561	Remote Similarity	NPD7754	Approved

Showing 1 to 5 of 184 entries

Previous1 2 3 4 5…37Next

Structure

NPC256104 OpenBabel07101718232D 37 42 0 0 1 0 0 0 0 0999 V2000 0.3090 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5031 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0390 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 0.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 1.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1730 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3070 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9051 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 -1.8090 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 -6.9051 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3070 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5031 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0390 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3070 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4410 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7711 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1730 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7711 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9021 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1730 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4899 -0.1910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0390 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4410 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9021 0.6180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3692 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6371 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0390 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6453 1.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6371 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.6910 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 2 16 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 13 20 1 0 0 0 0 13 27 1 0 0 0 0 14 21 1 0 0 0 0 14 28 1 0 0 0 0 15 1 1 6 0 0 0 15 26 1 0 0 0 0 16 31 2 0 0 0 0 16 35 1 0 0 0 0 17 27 1 1 0 0 0 18 9 1 6 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 28 1 1 0 0 0 20 22 1 0 0 0 0 20 32 1 6 0 0 0 21 24 1 0 0 0 0 21 33 1 1 0 0 0 22 35 1 6 0 0 0 23 11 1 1 0 0 0 23 25 1 0 0 0 0 23 36 1 0 0 0 0 24 27 1 1 0 0 0 25 28 1 1 0 0 0 25 29 1 0 0 0 0 26 37 1 0 0 0 0 27 5 1 1 0 0 0 28 6 1 1 0 0 0 29 30 1 1 0 0 0 29 34 1 0 0 0 0 30 12 1 1 0 0 0 30 36 1 0 0 0 0 30 37 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	20833540
ChEMBL	CHEMBL506697
ZINC

Physicochemical Properties

Molecular Weight:	520.34
ALogP:	0.1623
MLogP:	3.99
XLogP:	4.54
# Rotatable Bonds:	12
Polar Surface Area:	105.45
# H-Bond Aceptor:	7
# H-Bond Donor:	3
# Rings:	6
# Heavy Atoms:	37

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs