NPASS Natural Product

Natural Product: NPC120009

Natural Product ID:	NPC120009
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C27H42O5
Standard InCHIKey:	DKAONKMYHABJMA-XDQACURWSA-N
Standard InCHI:	InChI=1S/C27H42O5/c1-7-30-24-26(5)14-8-13-25(4)21(27(6,29)16-20(32-24)23(25)26)12-10-17(2)9-11-19-18(3)15-22(28)31-19/h9,15,19-21,23-24,29H,7-8,10-14,16H2,1-6H3/b17-9+/t19-,20+,21-,23-,24+,25-,26-,27-/m1/s1
Canonical SMILES:	CCO[C@H]1O[C@@H]2[C@H]3[C@@]1(C)CCC[C@]3(C)[C@H]([C@](C2)(C)O)CC/C(=C/C[C@H]1OC(=O)C=C1C)/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
NPO33075	salvia dominica	Species	Lamiaceae	Eukaryota	Aerial parts			PMID[19459643]

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Biological Activity

Activity Type	# Activity
Kd	1

Activity Type	# Activity
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6478	Individual Protein	Tubulin--tyrosine ligase	Homo sapiens	Kd	=	73	nM	16472241

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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 NPC120009 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	139
0.1-0.2	821
0.2-0.3	2750
0.3-0.4	4429
0.4-0.5	10374
0.5-0.6	5464
0.6-0.7	4701
0.7-0.8	1896
0.8-0.85	230
0.85-0.9	79
0.9-0.95	5
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.823	Intermediate Similarity	NPC475219
0.8247	Intermediate Similarity	NPC242448
0.8247	Intermediate Similarity	NPC106332
0.8247	Intermediate Similarity	NPC472809
0.8247	Intermediate Similarity	NPC93411

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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 NPC120009 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	139
0.1-0.2	1255
0.2-0.3	3623
0.3-0.4	2625
0.4-0.5	1011
0.5-0.6	297
0.6-0.7	180
0.7-0.8	20
0.8-0.85	11
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
0.6019	Remote Similarity	NPD3133	Approved
0.6019	Remote Similarity	NPD3666	Approved
0.6032	Remote Similarity	NPD6317	Approved
0.6036	Remote Similarity	NPD6904	Approved
0.6036	Remote Similarity	NPD6673	Approved

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Structure

NPC120009 OpenBabel07101719252D 32 35 0 0 1 0 0 0 0 0999 V2000 -3.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2406 -0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5689 2.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8289 2.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1831 -0.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7888 2.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 2.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0971 2.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9619 0.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9838 0.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4619 0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4565 1.0771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6831 0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7928 1.7158 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 7 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 17 2 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 12 21 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 27 1 0 0 0 0 18 19 1 0 0 0 0 19 11 1 1 0 0 0 19 31 1 0 0 0 0 20 16 1 6 0 0 0 20 23 1 0 0 0 0 20 32 1 0 0 0 0 21 25 1 1 0 0 0 21 27 1 0 0 0 0 22 28 2 0 0 0 0 22 31 1 0 0 0 0 23 25 1 1 0 0 0 23 26 1 0 0 0 0 24 26 1 6 0 0 0 24 30 1 0 0 0 0 24 32 1 0 0 0 0 25 4 1 1 0 0 0 26 5 1 1 0 0 0 27 6 1 1 0 0 0 27 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44157604
ChEMBL	CHEMBL483883
ZINC

Physicochemical Properties

Molecular Weight:	446.30
ALogP:	2.446
MLogP:	3.88
XLogP:	5.172
# Rotatable Bonds:	14
Polar Surface Area:	64.99
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	32

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