NPASS Natural Product

Natural Product: NPC177232

Natural Product ID:	NPC177232
Common Name:	8Alpha-Hydroxysambucoin
IUPAC Name:	(3aS,5aS,8S,9aR,9bR)-3a,8-dihydroxy-7,9a,9b-trimethyl-1,2,4,5a,8,9-hexahydrocyclopenta[c]chromen-3-one
Synonyms:	8Alpha-Hydroxysambucoin
Molecular Formula:	C15H22O4
Standard InCHIKey:	PYOQCUKYALILJL-RCXZEQIESA-N
Standard InCHI:	InChI=1S/C15H22O4/c1-9-6-12-13(2,7-10(9)16)14(3)5-4-11(17)15(14,18)8-19-12/h6,10,12,16,18H,4-5,7-8H2,1-3H3/t10-,12-,13-,14+,15-/m0/s1
Canonical SMILES:	CC1=C[C@@H]2OC[C@]3([C@]([C@]2(C[C@@H]1O)C)(C)CCC3=O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10844	Lactarius pergamenus	Species	Russulaceae	Eukaryota	UNPD*
NPO11220	Fusarium sporotrichioides	Species	Nectriaceae	Eukaryota	UNPD*
NPO4524	Bosistoa pentacocca	Species	Rutaceae	Eukaryota	UNPD*

Showing 1 to 3 of 3 entries

Previous1Next

Biological Activity

Activity Type	# Activity
LD50	1

Activity Type	# Activity
Others	1

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT27	Others	Unspecified		LD50	>	10	ug	3437285

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 NPC177232 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	135
0.1-0.2	879
0.2-0.3	2873
0.3-0.4	5349
0.4-0.5	10774
0.5-0.6	5031
0.6-0.7	5079
0.7-0.8	763
0.8-0.85	5
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.7358	Intermediate Similarity	NPC474327
0.7364	Intermediate Similarity	NPC11710
0.7364	Intermediate Similarity	NPC284828
0.7364	Intermediate Similarity	NPC173905
0.7364	Intermediate Similarity	NPC472216

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 NPC177232 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	141
0.1-0.2	1418
0.2-0.3	3804
0.3-0.4	2496
0.4-0.5	803
0.5-0.6	243
0.6-0.7	229
0.7-0.8	27
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
0.6214	Remote Similarity	NPD4800	Clinical (unspecified phase)
0.6216	Remote Similarity	NPD7839	Suspended
0.6226	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6228	Remote Similarity	NPD7632	Discontinued
0.6239	Remote Similarity	NPD5168	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

External Identifiers

PubChem CID	44584533
ChEMBL	CHEMBL518270
ZINC

Physicochemical Properties

Molecular Weight:	266.15
ALogP:	-0.0944
MLogP:	2.67
XLogP:	0.295
# Rotatable Bonds:	5
Polar Surface Area:	66.76
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	19

Download Data

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