NPASS Natural Product

Natural Product: NPC476435

Natural Product ID:	NPC476435
Common Name:	Abiesadine D
IUPAC Name:
Synonyms:	Abiesadine D
Molecular Formula:	C20H32O5
Standard InCHIKey:	FUMZEAQEADDMAG-CXJUCTJLSA-N
Standard InCHI:	InChI=1S/C20H32O5/c1-12(2)18-10-11-20(25-18)17(4)8-5-7-16(3,15(22)23)13(17)6-9-19(20,24)14(18)21/h12-14,21,24H,5-11H2,1-4H3,(H,22,23)/t13-,14-,16+,17-,18-,19-,20+/m0/s1
Canonical SMILES:	CC([C@]12CC[C@]3(O1)[C@]([C@H]2O)(O)CC[C@@H]1[C@]3(C)CCC[C@@]1(C)C(=O)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
NPO2882	Abies georgei	Species	Pinaceae	Eukaryota	Aerial parts	Zhongdian city, Yunnan Province of China		PMID[20022253]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	2
Others	2

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	>	100	ug/ml	10869199
NPT114	Cell Line	LoVo	Homo sapiens	IC50	>	25	ug/ml	18955526
NPT2	Others	Unspecified		IC50	>	25	ug/ml	17958396
NPT2	Others	Unspecified		IC50	>	100	ug/ml	21115210

Showing 1 to 4 of 4 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 NPC476435 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	219
0.1-0.2	1683
0.2-0.3	4463
0.3-0.4	9967
0.4-0.5	5806
0.5-0.6	4345
0.6-0.7	3578
0.7-0.8	738
0.8-0.85	68
0.85-0.9	22
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.7634	Intermediate Similarity	NPC48824
0.764	Intermediate Similarity	NPC328639
0.764	Intermediate Similarity	NPC280781
0.764	Intermediate Similarity	NPC329490
0.764	Intermediate Similarity	NPC48756

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 NPC476435 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	281
0.1-0.2	2859
0.2-0.3	3640
0.3-0.4	1482
0.4-0.5	486
0.5-0.6	283
0.6-0.7	118
0.7-0.8	12
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
0.5755	Remote Similarity	NPD7983	Approved
0.5755	Remote Similarity	NPD7637	Suspended
0.5766	Remote Similarity	NPD5223	Approved
0.5769	Remote Similarity	NPD4264	Clinical (unspecified phase)
0.5769	Remote Similarity	NPD6903	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

NPC476435 OpenBabel07101719242D 25 28 0 0 1 0 0 0 0 0999 V2000 -2.4143 -0.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 -1.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 3.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 0.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5086 1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 2.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5086 2.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2939 2.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 -0.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 2.1271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9945 0.9135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3080 3.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 2.5316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1074 1.3181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2939 1.3181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8605 1.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 4.2636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3080 3.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 1.8181 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 12 1 0 0 0 0 2 12 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 13 16 1 1 0 0 0 13 17 1 0 0 0 0 14 18 1 6 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 3 1 1 0 0 0 17 20 1 6 0 0 0 18 12 1 1 0 0 0 18 25 1 0 0 0 0 19 20 1 6 0 0 0 19 24 1 0 0 0 0 20 11 1 6 0 0 0 20 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	46230020
ChEMBL	CHEMBL605193
ZINC

Physicochemical Properties

Molecular Weight:	352.22
ALogP:	-0.374
MLogP:	3.11
XLogP:	2.586
# Rotatable Bonds:	9
Polar Surface Area:	86.99
# H-Bond Aceptor:	5
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	25

Download Data

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