NPASS Natural Product

Natural Product: NPC473456

Natural Product ID:	NPC473456
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C26H34O5
Standard InCHIKey:	VKVSSUJFHYCONL-VRRJBYJJSA-N
Standard InCHI:	InChI=1S/C26H34O5/c1-23-11-7-20-24(2)9-4-10-26(20,15-31-22(24)29)19(23)8-12-25(3,30)21(23)14-16-13-17(27)5-6-18(16)28/h5-6,13,19-21,30H,4,7-12,14-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,26-/m0/s1
Canonical SMILES:	O=C1C=CC(=O)C(=C1)C[C@@H]1[C@@](C)(O)CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@]32CCC[C@]1(C)C(=O)OC3
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
NPO24364	Petrosia corticata	Species	Petrosiidae	Eukaryota				PMID[15332859]
NPO33317	strongylophora	NA	NA	NA				PMID[15332859]

Showing 1 to 2 of 2 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	7	ug/ml	10.6019/CHEMBL1201861

Showing 1 to 1 of 1 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 NPC473456 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	139
0.1-0.2	726
0.2-0.3	2715
0.3-0.4	5692
0.4-0.5	9803
0.5-0.6	4958
0.6-0.7	3858
0.7-0.8	2610
0.8-0.85	351
0.85-0.9	34
0.9-0.95	3
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.8229	Intermediate Similarity	NPC966
0.8229	Intermediate Similarity	NPC228784
0.8229	Intermediate Similarity	NPC187722
0.8229	Intermediate Similarity	NPC300351
0.8229	Intermediate Similarity	NPC301244

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 NPC473456 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	144
0.1-0.2	1106
0.2-0.3	3402
0.3-0.4	2809
0.4-0.5	1087
0.5-0.6	315
0.6-0.7	122
0.7-0.8	145
0.8-0.85	27
0.85-0.9	2
0.9-0.95	2
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6667	Remote Similarity	NPD6117	Approved
0.6667	Remote Similarity	NPD6052	Approved
0.6754	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6778	Remote Similarity	NPD7331	Phase 2
0.6786	Remote Similarity	NPD6614	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

NPC473456 OpenBabel07101718322D 31 35 0 0 1 0 0 0 0 0999 V2000 4.0715 0.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 2.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4716 -2.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3586 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4357 -1.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5696 -2.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 -1.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3586 0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5075 -0.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 -2.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5696 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8376 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6369 -0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7036 -0.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4357 -0.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7036 -1.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 -0.7070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3735 0.7930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9716 -0.7070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0576 0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 -0.2070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5075 1.2930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9716 -1.7070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3735 -0.2070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3017 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8376 -2.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9885 1.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9716 -1.7070 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 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 24 1 0 0 0 0 11 23 1 0 0 0 0 12 25 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 26 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 17 27 2 0 0 0 0 18 28 2 0 0 0 0 19 23 1 6 0 0 0 19 26 1 0 0 0 0 20 24 1 6 0 0 0 20 26 1 0 0 0 0 21 23 1 6 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 29 2 0 0 0 0 22 31 1 0 0 0 0 23 1 1 6 0 0 0 24 2 1 6 0 0 0 25 3 1 6 0 0 0 25 30 1 0 0 0 0 26 10 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	11464470
ChEMBL	CHEMBL437547
ZINC

Physicochemical Properties

Molecular Weight:	426.24
ALogP:	0.3728
MLogP:	3.77
XLogP:	3.497
# Rotatable Bonds:	6
Polar Surface Area:	80.67
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	31

Download Data

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