NPASS Natural Product

Natural Product: NPC239775

Natural Product ID:	NPC239775
Common Name:	Thalbaicalidine
IUPAC Name:	(6aR)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3-ol
Synonyms:	Thalbaicalidine
Molecular Formula:	C21H25NO5
Standard InCHIKey:	WHOVKGFICRPUBN-CQSZACIVSA-N
Standard InCHI:	InChI=1S/C21H25NO5/c1-22-7-6-12-17-14(22)8-11-9-15(24-2)16(25-3)10-13(11)18(17)20(26-4)21(27-5)19(12)23/h9-10,14,23H,6-8H2,1-5H3/t14-/m1/s1
Canonical SMILES:	COc1cc2c(cc1OC)C[C@@H]1c3c2c(OC)c(c(c3CCN1C)O)OC
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
NPO12077	Thalictri glandulosissimi et	NA	NA	NA				TCMSP*

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Biological Activity

Activity Type	# Activity
Others	6

Activity Type	# Activity
Others	6

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Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Activity	=	86.3	%	9868142
NPT2	Others	Unspecified	Activity	=	4.2	%	9868142
NPT2	Others	Unspecified	Activity	=	0	%	9868142
NPT2	Others	Unspecified	Activity	=	73.6	%	9868142
NPT2	Others	Unspecified	Activity	=	72.2	%	9868142
NPT2	Others	Unspecified	Activity	=	82.2	%	9868142

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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 NPC239775 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	255
0.1-0.2	1226
0.2-0.3	4232
0.3-0.4	8575
0.4-0.5	3458
0.5-0.6	5918
0.6-0.7	5896
0.7-0.8	968
0.8-0.85	152
0.85-0.9	142
0.9-0.95	46
0.95-1	21

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Similarity Score	Similarity Level	Natural Product ID
0.8544	High Similarity	NPC185838
0.8545	High Similarity	NPC477559
0.8545	High Similarity	NPC160298
0.8545	High Similarity	NPC306902
0.8545	High Similarity	NPC232924

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 NPC239775 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	191
0.1-0.2	749
0.2-0.3	973
0.3-0.4	2086
0.4-0.5	2577
0.5-0.6	1685
0.6-0.7	723
0.7-0.8	149
0.8-0.85	24
0.85-0.9	4
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6906	Remote Similarity	NPD5604	Discontinued
0.6914	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.6919	Remote Similarity	NPD7466	Approved
0.6919	Remote Similarity	NPD6748	Discontinued
0.6927	Remote Similarity	NPD5772	Approved

Showing 1 to 5 of 200 entries

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Structure

CID239775 OpenBabel06191716042D 27 30 0 0 1 0 0 0 0 0999 V2000 0.8691 -4.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0262 -2.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2698 -0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9688 0.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -1.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -2.8957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 -3.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 -3.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5303 -1.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6585 -2.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8443 -1.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6764 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 -2.9110 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3484 -2.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3663 -1.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -1.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8385 -1.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8372 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8329 -0.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8588 -3.3823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6742 0.0142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1784 -3.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2140 -1.5072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6681 -0.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0054 0.9633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 14 8 1 6 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10384584
ChEMBL	CHEMBL518061
ZINC

Physicochemical Properties

Molecular Weight:	371.17
ALogP:	-0.2728
MLogP:	3.11
XLogP:	1.274
# Rotatable Bonds:	10
Polar Surface Area:	60.39
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	27

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