NPASS Natural Product

Natural Product: NPC476645

Natural Product ID:	NPC476645
Common Name:	Aspergiloid C
IUPAC Name:	(4R,4aS,10R,10aS)-8-ethenyl-4,10-dihydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Synonyms:	Aspergiloid C
Molecular Formula:	C20H26O3
Standard InCHIKey:	XKZQNOQYKJKHNV-FBVAEJEDSA-N
Standard InCHI:	InChI=1S/C20H26O3/c1-6-12-11(2)7-8-13-15(12)16(22)17(23)18-19(3,4)10-9-14(21)20(13,18)5/h6-8,14,17-18,21,23H,1,9-10H2,2-5H3/t14-,17+,18+,20+/m1/s1
Canonical SMILES:	C=Cc1c(C)ccc2c1C(=O)[C@H](O)[C@@H]1[C@]2(C)[C@H](O)CCC1(C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	healthy leaf of Ginkgo biloba	campus of Nanjing University, Nanjing, China	2008-OCT	PMID[22196792]
NPO33649	Aspergillus sp. YXf3	Species	Aspergillaceae	Eukaryota	isolated from a healthy leaf of Ginkgo biloba	the campus of Nanjing University, Nanjing, China	2008-OCT	PMID[22196792]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	30000	nM	22196792

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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 NPC476645 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	174
0.1-0.2	844
0.2-0.3	1501
0.3-0.4	3845
0.4-0.5	7433
0.5-0.6	11178
0.6-0.7	5113
0.7-0.8	735
0.8-0.85	52
0.85-0.9	12
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7538	Intermediate Similarity	NPC152525
0.7538	Intermediate Similarity	NPC234890
0.7538	Intermediate Similarity	NPC68756
0.7541	Intermediate Similarity	NPC66208
0.7542	Intermediate Similarity	NPC249067

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC476645 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	192
0.1-0.2	827
0.2-0.3	1185
0.3-0.4	2665
0.4-0.5	2480
0.5-0.6	1365
0.6-0.7	402
0.7-0.8	44
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6301	Remote Similarity	NPD3528	Clinical (unspecified phase)
0.6303	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6304	Remote Similarity	NPD4806	Approved
0.6304	Remote Similarity	NPD4807	Approved
0.6308	Remote Similarity	NPD3646	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID	57333711
ChEMBL	CHEMBL1952037
ZINC

Physicochemical Properties

Molecular Weight:	314.19
ALogP:	0.7875
MLogP:	3.33
XLogP:	5.285
# Rotatable Bonds:	7
Polar Surface Area:	57.53
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	23

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