NPASS Natural Product

Natural Product: NPC145498

Natural Product ID:	NPC145498
Common Name:	Isopimara-8(14),15-Dien-11Alpha-Ol
IUPAC Name:	(2R,4R,4aS,4bS,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-ol
Synonyms:
Molecular Formula:	C20H32O
Standard InCHIKey:	XRBKENSBHAHCBU-DSJDWBEOSA-N
Standard InCHI:	InChI=1S/C20H32O/c1-6-19(4)12-14-8-9-16-18(2,3)10-7-11-20(16,5)17(14)15(21)13-19/h6,12,15-17,21H,1,7-11,13H2,2-5H3/t15-,16+,17-,19-,20+/m1/s1
Canonical SMILES:	C=C[C@@]1(C)C[C@@H](O)[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCCC1(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	Collection Location	Collection Time	Reference
NPO32847	fokienia hodginsii	Species	Cupressaceae	Eukaryota	Twigs and Leaves			PMID[23691952]

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Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	40000	nM	23398362
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	>	40000	nM	1336040
NPT660	Cell Line	SW480	Homo sapiens	IC50	>	40000	nM	21106374
NPT81	Cell Line	A549	Homo sapiens	IC50	>	40000	nM	24125849
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	40000	nM	24126094

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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 NPC145498 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	98
0.1-0.2	753
0.2-0.3	3555
0.3-0.4	11069
0.4-0.5	6799
0.5-0.6	4493
0.6-0.7	2899
0.7-0.8	961
0.8-0.85	150
0.85-0.9	89
0.9-0.95	20
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.8182	Intermediate Similarity	NPC14151
0.8182	Intermediate Similarity	NPC474752
0.8182	Intermediate Similarity	NPC209620
0.8182	Intermediate Similarity	NPC474731
0.8182	Intermediate Similarity	NPC23852

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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 NPC145498 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	1191
0.2-0.3	3973
0.3-0.4	2563
0.4-0.5	837
0.5-0.6	244
0.6-0.7	166
0.7-0.8	36
0.8-0.85	16
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
0.6092	Remote Similarity	NPD4139	Approved
0.6092	Remote Similarity	NPD4692	Approved
0.6105	Remote Similarity	NPD5695	Phase 3
0.6111	Remote Similarity	NPD6098	Approved
0.6117	Remote Similarity	NPD5249	Phase 3

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Structure

NPC145498 OpenBabel07101718242D 21 23 0 0 1 0 0 0 0 0999 V2000 3.8228 2.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3914 0.8912 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 2.8569 2.4659 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 1.7321 -1.0000 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 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 1.7321 -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 2 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 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 -0.8660 -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 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 10 18 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 6 0 0 0 16 18 1 0 0 0 0 16 20 1 1 0 0 0 17 20 1 1 0 0 0 19 4 1 1 0 0 0 20 5 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	42631361
ChEMBL	CHEMBL2385636
ZINC

Physicochemical Properties

Molecular Weight:	288.25
ALogP:	1.883
MLogP:	3.55
XLogP:	7.133
# Rotatable Bonds:	6
Polar Surface Area:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	21

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