NPASS Natural Product

Natural Product: NPC899

Natural Product ID:	NPC899
Common Name:	Methyl Abietate
IUPAC Name:	methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
Synonyms:	Methyl Abietadien-18-oate; Methyl Abietate
Molecular Formula:	C21H32O2
Standard InCHIKey:	OVXRPXGVKBHGQO-UYWIDEMCSA-N
Standard InCHI:	InChI=1S/C21H32O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18+,20+,21+/m0/s1
Canonical SMILES:	COC(=O)[C@]1(C)CCC[C@]2([C@H]1CC=C1[C@@H]2CCC(=C1)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	Reference
NPO10310	Cutaneotrichosporon cutaneum	Species	Trichosporonaceae	Eukaryota	UNPD*
NPO17593.1	Pinus sylvestris var. hamata	Varieties	Pinaceae	Eukaryota	UNPD*
NPO20800	Pholiota nameko	Species	Strophariaceae	Eukaryota	UNPD*
NPO24299	Litsea laurifolia	Species	Lauraceae	Eukaryota	UNPD*
NPO24479	Phaseolus atropurpureus	Species	Fabaceae	Eukaryota	UNPD*
NPO24568	Spongia zimocca	Species	Spongiidae	Eukaryota	UNPD*
NPO25421	Stemodia viscosa	Species	Plantaginaceae	Eukaryota	UNPD*
NPO25483	Croton cortesianus	Species	Euphorbiaceae	Eukaryota	UNPD*
NPO25880	Sarcococca coriacea	Species	Buxaceae	Eukaryota	UNPD*
NPO26279	Premna schimperi	Species	Lamiaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
Others	6
Potency	26

Activity Type	# Activity
Cell Line	4
Individual Protein	3
Organism	2
Others	23

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		61130.6	nM	PubChem BioAssay data set
NPT162	Individual Protein	Heat shock protein beta-1	Homo sapiens	Potency		54947.7	nM	PubChem BioAssay data set
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency		48972.2	nM	PubChem BioAssay data set
NPT165	Cell Line	HeLa	Homo sapiens	CC50	=	3.6	ug/ml	19217699
NPT165	Cell Line	HeLa	Homo sapiens	CC100	=	50	ug/ml	19217699
NPT165	Cell Line	HeLa	Homo sapiens	CC50	=	11000	nM	19892441
NPT189	Cell Line	Vero	Chlorocebus aethiops	CC50	=	49.4	ug/ml	19217699
NPT190	Organism	Human herpesvirus 1	Human herpesvirus 1	Activity	=	10		19217699
NPT190	Organism	Human herpesvirus 1	Human herpesvirus 1	Activity	=	6.25	ug/ml	19217699
NPT2	Others	Unspecified		Potency		54947.7	nM	PubChem BioAssay data set

Showing 1 to 10 of 22 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 NPC899 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	111
0.1-0.2	747
0.2-0.3	3290
0.3-0.4	11005
0.4-0.5	6459
0.5-0.6	5119
0.6-0.7	3026
0.7-0.8	1023
0.8-0.85	87
0.85-0.9	18
0.9-0.95	2
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.7765	Intermediate Similarity	NPC51700
0.7765	Intermediate Similarity	NPC158141
0.7765	Intermediate Similarity	NPC173089
0.7765	Intermediate Similarity	NPC18064
0.7765	Intermediate Similarity	NPC242468

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 NPC899 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	133
0.1-0.2	1077
0.2-0.3	3756
0.3-0.4	2784
0.4-0.5	834
0.5-0.6	346
0.6-0.7	162
0.7-0.8	62
0.8-0.85	7
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
0.6092	Remote Similarity	NPD6117	Approved
0.6111	Remote Similarity	NPD857	Phase 3
0.6111	Remote Similarity	NPD4632	Approved
0.6111	Remote Similarity	NPD5369	Approved
0.6129	Remote Similarity	NPD6422	Discontinued

Showing 1 to 5 of 200 entries

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Structure

CID899 OpenBabel06191715322D 23 25 0 0 1 0 0 0 0 0999 V2000 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 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 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -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 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 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 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 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 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 1 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 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 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 -1.5000 0.8660 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 1 14 1 0 0 0 0 2 14 1 0 0 0 0 5 23 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 20 1 6 0 0 0 18 20 1 6 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 3 1 6 0 0 0 21 4 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	173058
ChEMBL	CHEMBL509586
ZINC

Physicochemical Properties

Molecular Weight:	316.24
ALogP:	1.6283
MLogP:	3.55
XLogP:	6.434
# Rotatable Bonds:	8
Polar Surface Area:	26.3
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	23

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