NPASS Natural Product

Natural Product: NPC107039

Natural Product ID:	NPC107039
Common Name:	Roburic Acid
IUPAC Name:	3-[(1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-hexamethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysen-1-yl]propanoic acid
Synonyms:
Molecular Formula:	C30H48O2
Standard InCHIKey:	RPPYCVULPFKBOG-CSHKLQQTSA-N
Standard InCHI:	InChI=1S/C30H48O2/c1-19(2)22-12-16-30(8)24(28(22,6)15-13-25(31)32)10-9-23-26-21(4)20(3)11-14-27(26,5)17-18-29(23,30)7/h9,20-22,24,26H,1,10-18H2,2-8H3,(H,31,32)/t20-,21+,22+,24-,26+,27-,28+,29-,30-/m1/s1
Canonical SMILES:	OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1[C@@H](C)[C@H](C)CC2)C)C)C(=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	Reference
NPO20352	Gentiana straminea	Species	Gentianaceae	Eukaryota		TM-MC*
NPO22686	Gentiana macrophylla	Species	Gentianaceae	Eukaryota		TM-MC*
NPO22686	Gentiana macrophylla	Species	Gentianaceae	Eukaryota	Root	PMID[16335823]
NPO27	Gentiana dahurica	Species	Gentianaceae	Eukaryota		TM-MC*
NPO27	Gentiana dahurica	Species	Gentianaceae	Eukaryota	Root	PMID[22233034]
NPO33055	boswellia spp.	Species	Burseraceae	Eukaryota		PMID[24844534]
NPO362	Gentiana crassicaulis	Species	Gentianaceae	Eukaryota		TM-MC*

Showing 1 to 7 of 7 entries

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Biological Activity

Activity Type	# Activity
IC50	5
Others	1

Activity Type	# Activity
Individual Protein	6

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT31	Individual Protein	Cyclooxygenase-2	Homo sapiens	IC50	>	10000	nM	24844534
NPT324	Individual Protein	Cyclooxygenase-1	Ovis aries	IC50	>	10000	nM	24844534
NPT956	Individual Protein	Prostaglandin E synthase	Homo sapiens	Activity	=	83.9	%	24844534
NPT956	Individual Protein	Prostaglandin E synthase	Homo sapiens	IC50	>	10000	nM	24844534

Showing 1 to 4 of 4 entries

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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 NPC107039 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	92
0.1-0.2	733
0.2-0.3	3409
0.3-0.4	11003
0.4-0.5	6141
0.5-0.6	4569
0.6-0.7	3353
0.7-0.8	1219
0.8-0.85	237
0.85-0.9	93
0.9-0.95	29
0.95-1	11

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Similarity Score	Similarity Level	Natural Product ID
0.8353	Intermediate Similarity	NPC60755
0.8353	Intermediate Similarity	NPC105189
0.8353	Intermediate Similarity	NPC476064
0.8353	Intermediate Similarity	NPC71074
0.8353	Intermediate Similarity	NPC228784

Showing 1 to 5 of 200 entries

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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 NPC107039 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	118
0.1-0.2	1225
0.2-0.3	3722
0.3-0.4	2690
0.4-0.5	839
0.5-0.6	273
0.6-0.7	205
0.7-0.8	85
0.8-0.85	4
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
0.6395	Remote Similarity	NPD6933	Approved
0.6408	Remote Similarity	NPD6614	Approved
0.6429	Remote Similarity	NPD5959	Approved
0.6436	Remote Similarity	NPD4754	Approved
0.6436	Remote Similarity	NPD5174	Approved

Showing 1 to 5 of 200 entries

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Structure

CID107039 OpenBabel06191715452D 32 35 0 0 1 0 0 0 0 0999 V2000 -3.3679 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 -2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0518 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3281 -2.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 -3.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3559 -2.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 0.4861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3679 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6839 -0.9722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6839 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9722 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3559 -3.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 0.4861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5259 1.4583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8420 -1.4583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8420 0.4861 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 -0.8420 -4.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6164 -3.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 19 1 0 0 0 0 7 29 1 0 0 0 0 9 10 1 0 0 0 0 9 23 2 0 0 0 0 10 24 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 29 1 0 0 0 0 19 22 1 0 0 0 0 20 3 1 1 0 0 0 20 21 1 0 0 0 0 21 4 1 6 0 0 0 21 26 1 0 0 0 0 22 28 1 6 0 0 0 23 26 1 0 0 0 0 23 29 1 0 0 0 0 24 28 1 6 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 26 27 1 1 0 0 0 27 5 1 6 0 0 0 28 6 1 6 0 0 0 29 30 1 6 0 0 0 30 8 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	12315005
ChEMBL	CHEMBL3289101
ZINC

Physicochemical Properties

Molecular Weight:	440.37
ALogP:	3.199
MLogP:	4.54
XLogP:	11.568
# Rotatable Bonds:	12
Polar Surface Area:	37.3
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	32

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