NPASS Natural Product

Natural Product: NPC145067

Natural Product ID:	NPC145067
Common Name:	10-Hydroxy-2,4A,6A,6B,9,9,12A-Heptamethyl-13-Oxo-3,4,5,6,6A,7,8,8A,10,11,12,14B-Dodecahydro-1H-Picene-2-Carboxylic Acid
IUPAC Name:	10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
Synonyms:
Molecular Formula:	C30H46O4
Standard InCHIKey:	MPDGHEJMBKOTSU-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)
Canonical SMILES:	O=C1C=C2C3CC(C)(CCC3(C)CCC2(C2(C1C1(C)CCC(C(C1CC2)(C)C)O)C)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	Reference
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	TM-MC*
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	TM-MC*
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	TM-MC*

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Biological Activity

Activity Type	# Activity
GI50	52
Potency	5

Activity Type	# Activity
Cell Line	52
Individual Protein	2
Others	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	26608.6	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	36224.3	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	24603.68	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	20183.66	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	43351.09	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	21827.3	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	34833.73	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	22130.95	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	5951.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	5.3	nM	PubChem BioAssay data set

Showing 1 to 10 of 57 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 NPC145067 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	131
0.1-0.2	718
0.2-0.3	2849
0.3-0.4	6699
0.4-0.5	9286
0.5-0.6	4561
0.6-0.7	3490
0.7-0.8	2496
0.8-0.85	347
0.85-0.9	157
0.9-0.95	111
0.95-1	44

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Similarity Score	Similarity Level	Natural Product ID
0.8842	High Similarity	NPC476890
0.8864	High Similarity	NPC162107
0.8864	High Similarity	NPC46912
0.8876	High Similarity	NPC69627
0.8876	High Similarity	NPC477973

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 NPC145067 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	142
0.1-0.2	1216
0.2-0.3	3518
0.3-0.4	2753
0.4-0.5	963
0.5-0.6	236
0.6-0.7	156
0.7-0.8	154
0.8-0.85	17
0.85-0.9	3
0.9-0.95	1
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6809	Remote Similarity	NPD4195	Approved
0.681	Remote Similarity	NPD6054	Approved
0.681	Remote Similarity	NPD6059	Approved
0.6814	Remote Similarity	NPD5167	Approved
0.6832	Remote Similarity	NPD5694	Approved

Showing 1 to 5 of 200 entries

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Structure

CID145067 OpenBabel06191715502D 34 38 0 0 1 0 0 0 0 0999 V2000 1.8425 2.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4316 1.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3753 -0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0186 -4.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 -0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3753 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 -0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3753 -1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3753 -2.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 -0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 -2.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 -1.9487 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8438 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 0.9744 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3753 0.9744 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8438 -0.4872 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0443 -4.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 -1.4615 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5315 -3.4103 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6876 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8438 -0.4872 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6876 -1.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2191 1.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 -5.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0699 -4.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 28 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 26 1 0 0 0 0 20 23 1 0 0 0 0 20 31 2 0 0 0 0 21 25 1 0 0 0 0 21 28 1 0 0 0 0 22 25 1 0 0 0 0 22 32 1 0 0 0 0 23 28 1 0 0 0 0 23 30 1 0 0 0 0 24 27 1 0 0 0 0 24 33 2 0 0 0 0 24 34 1 0 0 0 0 29 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	3230
ChEMBL	CHEMBL1863561
ZINC

Physicochemical Properties

Molecular Weight:	470.34
ALogP:	1.6831
MLogP:	4.32
XLogP:	6.745
# Rotatable Bonds:	10
Polar Surface Area:	74.6
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	34

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