NPASS Natural Product

Natural Product: NPC470956

Natural Product ID:	NPC470956
Common Name:	Aquilarabietic Acid K
IUPAC Name:	(1R,4aR,4bS,10aR)-1,4a-dimethyl-7,9-dioxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid
Synonyms:	Aquilarabietic acid K
Molecular Formula:	C17H24O4
Standard InCHIKey:	GFLLGBXXPFKQAI-MYAZEXSISA-N
Standard InCHI:	InChI=1S/C17H24O4/c1-16-6-3-7-17(2,15(20)21)14(16)9-13(19)11-8-10(18)4-5-12(11)16/h11-12,14H,3-9H2,1-2H3,(H,20,21)/t11?,12-,14+,16+,17+/m0/s1
Canonical SMILES:	O=C1CC[C@H]2C(C1)C(=O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O
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
NPO33033	chinese eaglewood	Species	NA	NA				PMID[23394318]

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Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Individual Protein	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1072	Individual Protein	Serotonin transporter	Rattus norvegicus	Inhibition	=	32.5	%	19456120
NPT2	Others	Unspecified		Inhibition	=	18.9	%	23252603

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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 NPC470956 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	162
0.1-0.2	1912
0.2-0.3	8802
0.3-0.4	9384
0.4-0.5	5139
0.5-0.6	3807
0.6-0.7	1418
0.7-0.8	240
0.8-0.85	16
0.85-0.9	7
0.9-0.95	0
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.7176	Intermediate Similarity	NPC67653
0.7176	Intermediate Similarity	NPC471459
0.7179	Intermediate Similarity	NPC165711
0.7179	Intermediate Similarity	NPC74685
0.7179	Intermediate Similarity	NPC476811

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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 NPC470956 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	253
0.1-0.2	3093
0.2-0.3	3778
0.3-0.4	1298
0.4-0.5	411
0.5-0.6	232
0.6-0.7	70
0.7-0.8	24
0.8-0.85	0
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.56	Remote Similarity	NPD5223	Approved
0.561	Remote Similarity	NPD4747	Approved
0.561	Remote Similarity	NPD4691	Approved
0.5619	Remote Similarity	NPD7102	Approved
0.5619	Remote Similarity	NPD7290	Approved

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Structure

NPC470956 OpenBabel07101718222D 21 23 0 0 1 0 0 0 0 0999 V2000 -1.1248 -2.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 12 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 18 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 1 0 0 0 13 19 2 0 0 0 0 14 16 1 1 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 1 1 1 0 0 0 17 2 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	71578636
ChEMBL	CHEMBL2333388
ZINC

Physicochemical Properties

Molecular Weight:	292.17
ALogP:	-0.3361
MLogP:	2.89
XLogP:	1.698
# Rotatable Bonds:	4
Polar Surface Area:	71.44
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	21

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