NPASS Natural Product

Natural Product: NPC105055

Natural Product ID:	NPC105055
Common Name:	5A-Hydroxy-2,4A,5,7,8,13A,15,15A,15B,16-Decahydro4,6-Methanoindolo[3,2,1-Ij]Oxepino[2,3,4-De]Pyrrolo[2,3-H]Quinoline-14-One
IUPAC Name:	5a-hydroxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one
Synonyms:
Molecular Formula:	C21H22N2O3
Standard InCHIKey:	HCCFPODVEOBUMM-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C21H22N2O3/c24-17-9-16-18-13-10-21(25)20(6-7-22(21)11-12(13)5-8-26-16)14-3-1-2-4-15(14)23(17)19(18)20/h1-5,13,16,18-19,25H,6-11H2
Canonical SMILES:	O=C1CC2OCC=C3C4C2C2N1c1ccccc1C12CCN(C1(C4)O)C3
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO21911	Tephrosia purpurea	Species	Fabaceae	Eukaryota	HerDing*
NPO21911	Tephrosia purpurea	Species	Fabaceae	Eukaryota	TCMID*
NPO28245	Strychnos nux-vomica	Species	Loganiaceae	Eukaryota	HerDing*
NPO28245	Strychnos nux-vomica	Species	Loganiaceae	Eukaryota	TCMID*
NPO30369	Strychnosn nux-vomica	NA	NA	NA	TCM_Taiwan*

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Biological Activity

Activity Type	# Activity
GI50	57

Activity Type	# Activity
Cell Line	57

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	97274.72	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 NPC105055 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	229
0.1-0.2	1050
0.2-0.3	2505
0.3-0.4	8164
0.4-0.5	14802
0.5-0.6	3298
0.6-0.7	680
0.7-0.8	143
0.8-0.85	9
0.85-0.9	5
0.9-0.95	3
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.686	Remote Similarity	NPC477181
0.686	Remote Similarity	NPC254850
0.6864	Remote Similarity	NPC223242
0.6875	Remote Similarity	NPC470488
0.6875	Remote Similarity	NPC301501

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 NPC105055 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	170
0.1-0.2	564
0.2-0.3	729
0.3-0.4	1335
0.4-0.5	3451
0.5-0.6	2565
0.6-0.7	341
0.7-0.8	6
0.8-0.85	0
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
0.6114	Remote Similarity	NPD3132	Approved
0.6114	Remote Similarity	NPD2610	Approved
0.6114	Remote Similarity	NPD2611	Approved
0.6114	Remote Similarity	NPD2612	Approved
0.6114	Remote Similarity	NPD4218	Approved

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Structure

CID105055 OpenBabel06191715452D 26 32 0 0 1 0 0 0 0 0999 V2000 4.1625 -0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1623 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4514 -0.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 -1.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1895 -0.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 0.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5879 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8485 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3162 -3.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1062 -0.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5706 -0.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 -1.4190 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7396 -0.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 -1.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6047 -2.6512 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0276 -2.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6048 -1.8298 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3166 -1.4193 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3167 -0.5975 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6052 -0.1867 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.0277 -1.8301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7212 -3.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7822 0.6143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0205 -1.9922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 8 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 7 22 1 0 0 0 0 8 26 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 23 1 0 0 0 0 17 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	264627
ChEMBL	CHEMBL1970129
ZINC

Physicochemical Properties

Molecular Weight:	350.16
ALogP:	-1.174
MLogP:	3.22
XLogP:	1.153
# Rotatable Bonds:	1
Polar Surface Area:	53.01
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	7
# Heavy Atoms:	26

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