NPASS Natural Product

Natural Product: NPC70369

Natural Product ID:	NPC70369
Common Name:	Tricycloalternarene A
IUPAC Name:	(1'S,2S,3'S,7R)-1',7-dihydroxy-1'-methyl-3'-[(2S)-6-methylhept-5-en-2-yl]spiro[3,5,6,7-tetrahydro-1-benzofuran-2,2'-cyclopentane]-4-one
Synonyms:
Molecular Formula:	C21H32O4
Standard InCHIKey:	LWDAODLUJBKNKG-CTINQRGJSA-N
Standard InCHI:	InChI=1S/C21H32O4/c1-13(2)6-5-7-14(3)16-10-11-20(4,24)21(16)12-15-17(22)8-9-18(23)19(15)25-21/h6,14,16,18,23-24H,5,7-12H2,1-4H3/t14-,16-,18+,20-,21-/m0/s1
Canonical SMILES:	CC(=CCC[C@@H]([C@@H]1CC[C@]([C@]21OC1=C(C2)C(=O)CC[C@H]1O)(C)O)C)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
NPO32811	Alternaria sp. JJY-32	Species	Pleosporaceae	Eukaryota				PMID[24128115]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	52000	nM	23668986

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 NPC70369 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	143
0.1-0.2	853
0.2-0.3	2855
0.3-0.4	5101
0.4-0.5	11547
0.5-0.6	5707
0.6-0.7	4066
0.7-0.8	606
0.8-0.85	9
0.85-0.9	1
0.9-0.95	1
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.7308	Intermediate Similarity	NPC476300
0.7311	Intermediate Similarity	NPC107493
0.7315	Intermediate Similarity	NPC477950
0.732	Intermediate Similarity	NPC470946
0.732	Intermediate Similarity	NPC91332

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 NPC70369 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	147
0.1-0.2	1423
0.2-0.3	3700
0.3-0.4	2623
0.4-0.5	790
0.5-0.6	229
0.6-0.7	234
0.7-0.8	15
0.8-0.85	0
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
0.6154	Remote Similarity	NPD6931	Approved
0.616	Remote Similarity	NPD6335	Approved
0.6182	Remote Similarity	NPD5207	Approved
0.619	Remote Similarity	NPD8294	Approved
0.619	Remote Similarity	NPD8377	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

NPC70369 OpenBabel07101718302D 25 27 0 0 1 0 0 0 0 0999 V2000 -0.6086 -4.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0386 -4.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5357 -1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4324 2.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4206 -2.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 -2.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1116 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1266 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1266 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 -3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 -0.9511 0.0000 C 0 0 1 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 -1.1756 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 1.6180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8171 2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3835 2.5962 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 13 1 0 0 0 0 2 13 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 14 3 1 6 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 21 1 6 0 0 0 17 22 2 0 0 0 0 18 19 1 0 0 0 0 18 23 1 1 0 0 0 19 25 1 0 0 0 0 20 21 1 6 0 0 0 20 24 1 0 0 0 0 21 12 1 6 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	72704483
ChEMBL	CHEMBL2431878
ZINC

Physicochemical Properties

Molecular Weight:	348.23
ALogP:	0.7801
MLogP:	3.33
XLogP:	3.48
# Rotatable Bonds:	10
Polar Surface Area:	66.76
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	25

Download Data

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