NPASS Natural Product

Natural Product: NPC134430

Natural Product ID:	NPC134430
Common Name:	Galphimine A
IUPAC Name:
Synonyms:	Galphimine A
Molecular Formula:	C30H44O8
Standard InCHIKey:	HRMXSRHLUOTLBH-PJFLNFRUSA-N
Standard InCHI:	InChI=1S/C30H44O8/c1-17-9-10-25(3)11-13-27(5)22-21(33)23(34)28(18(2)31)16-38-20(32)8-7-19(28)26(22,4)12-14-29(27,24(35)37-6)30(25,36)15-17/h7-9,18-19,21-23,31,33-34,36H,10-16H2,1-6H3/t18-,19+,21+,22+,23+,25-,26+,27-,28-,29+,30+/m1/s1
Canonical SMILES:	COC(=O)[C@@]12CC[C@@]3([C@@H]([C@@]1(C)CC[C@@]1([C@@]2(O)CC(=CC1)C)C)[C@H](O)[C@@H]([C@@]1([C@H]3C=CC(=O)OC1)[C@H](O)C)O)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
NPO19117	Galphimia glauca	Species	Malpighiaceae	Eukaryota	sedative extracts			PMID[15104495]
NPO19117	Galphimia glauca	Species	Malpighiaceae	Eukaryota				PMID[16441069]

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Biological Activity

Activity Type	# Activity
ED50	4
Others	2

Activity Type	# Activity
Cell Line	3
Organism	2
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT148	Cell Line	HCT-15	Homo sapiens	ED50	>	4	ug/ml	16933872
NPT2	Others	Unspecified		ED50	>	4	ug/ml	DrugMatrix in vitro pharmacology data
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	68.3	%	10.6019/CHEMBL1201861
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	76.8	%	10.6019/CHEMBL1201861
NPT5198	Cell Line	OVCAR	Homo sapiens	ED50	>	4	ug/ml	23517371
NPT91	Cell Line	KB	Homo sapiens	ED50	>	4	ug/ml	16933872

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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 NPC134430 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	183
0.1-0.2	870
0.2-0.3	2483
0.3-0.4	4184
0.4-0.5	6778
0.5-0.6	8408
0.6-0.7	4509
0.7-0.8	3016
0.8-0.85	415
0.85-0.9	35
0.9-0.95	2
0.95-1	6

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Similarity Score	Similarity Level	Natural Product ID
0.816	Intermediate Similarity	NPC312650
0.816	Intermediate Similarity	NPC277212
0.816	Intermediate Similarity	NPC478152
0.816	Intermediate Similarity	NPC476776
0.816	Intermediate Similarity	NPC471855

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 NPC134430 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	194
0.1-0.2	1322
0.2-0.3	3217
0.3-0.4	2689
0.4-0.5	1043
0.5-0.6	419
0.6-0.7	164
0.7-0.8	111
0.8-0.85	2
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
0.6387	Remote Similarity	NPD4629	Approved
0.6387	Remote Similarity	NPD5210	Approved
0.6387	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD7799	Discontinued
0.6403	Remote Similarity	NPD6845	Suspended

Showing 1 to 5 of 200 entries

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Structure

NPC134430 OpenBabel07101718312D 38 42 0 0 1 0 0 0 0 0999 V2000 -0.8267 -2.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4302 1.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 0.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1333 0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8267 2.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 -2.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0529 1.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9835 1.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 -0.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 1.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 0.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0529 3.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 -1.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8444 2.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3066 1.9091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3977 2.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 2.8636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6533 1.9091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4800 3.3409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8267 -1.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 0.4773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4800 1.4318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8267 1.4318 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3066 2.8636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8267 0.4773 0.0000 C 0 0 2 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 4.7962 2.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3523 2.3864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8267 3.3409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 4.2955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8267 -0.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 -1.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9835 3.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 3 25 1 0 0 0 0 5 27 1 0 0 0 0 6 37 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 17 2 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 28 1 0 0 0 0 16 38 1 0 0 0 0 18 2 1 6 0 0 0 18 31 1 0 0 0 0 19 26 1 1 0 0 0 19 28 1 0 0 0 0 20 32 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 33 1 6 0 0 0 22 26 1 1 0 0 0 22 27 1 0 0 0 0 23 28 1 6 0 0 0 23 34 1 0 0 0 0 24 29 1 0 0 0 0 24 35 2 0 0 0 0 24 37 1 0 0 0 0 25 30 1 1 0 0 0 26 4 1 1 0 0 0 27 29 1 1 0 0 0 28 18 1 6 0 0 0 29 30 1 1 0 0 0 30 36 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	21578020
ChEMBL	CHEMBL522335
ZINC

Physicochemical Properties

Molecular Weight:	532.30
ALogP:	-0.1824
MLogP:	3.88
XLogP:	3.803
# Rotatable Bonds:	13
Polar Surface Area:	133.52
# H-Bond Aceptor:	8
# H-Bond Donor:	4
# Rings:	5
# Heavy Atoms:	38

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