NPASS drugs

Drug Information

Drug ID:	NPD6674
Drug Name:	VM-301
Molecular Formula:	C26H38O6
Canonical SMILES:	COc1c(O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)c2[C@@H](C)CC[C@H]3c2c(c1C)[C@@H](C=C(C)C)C[C@@H]3C
Standard InCHI:	InChI=1S/C26H38O6/c1-12(2)9-16-10-14(4)17-8-7-13(3)19-21(17)20(16)15(5)24(30-6)25(19)32-26-23(29)22(28)18(27)11-31-26/h9,13-14,16-18,22-23,26-29H,7-8,10-11H2,1-6H3/t13-,14-,16-,17+,18+,22-,23+,26-/m0/s1
Standard InCHIKey:	URDVEWJGRGQYQT-RSORJSBDSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6674

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	295
0.1-0.2	1108
0.2-0.3	2382
0.3-0.4	5235
0.4-0.5	6956
0.5-0.6	4748
0.6-0.7	6655
0.7-0.8	3174
0.8-0.85	274
0.85-0.9	41
0.9-0.95	16
0.95-1	6

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9779	NPC133251
High Similarity	0.95	NPC474856
High Similarity	0.95	NPC117788
High Similarity	0.95	NPC291326
High Similarity	0.95	NPC474834
High Similarity	0.95	NPC290902
High Similarity	0.9493	NPC164183
High Similarity	0.9433	NPC475940
High Similarity	0.9433	NPC220006
High Similarity	0.9433	NPC181452

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD6674 OpenBabel08211710072D 35 38 0 0 1 0 0 0 0 0999 V2000 3.3848 3.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2393 2.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0146 -1.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2511 -0.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 2.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8436 2.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 -1.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5495 -1.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5497 2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4009 0.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7925 1.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3913 2.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 -1.4708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4019 0.0043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8523 1.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5561 1.4662 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5546 -0.4874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5535 0.5869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8498 -0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7022 0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7098 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4108 -0.3741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5072 -0.7311 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0043 0.9716 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 -1.7462 -0.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4572 0.9439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1718 -0.9783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 -1.6922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8393 1.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8889 0.8341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8425 -0.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5999 1.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0755 -0.6213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1254 -2.2963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 5 15 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 9 12 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 18 1 0 0 0 0 11 31 1 0 0 0 0 13 3 1 6 0 0 0 13 19 1 0 0 0 0 14 4 1 6 0 0 0 14 17 1 0 0 0 0 15 20 2 0 0 0 0 15 24 1 0 0 0 0 16 9 1 1 0 0 0 16 20 1 0 0 0 0 17 8 1 1 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 27 1 6 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 1 0 0 0 23 26 1 0 0 0 0 23 29 1 6 0 0 0 24 25 2 0 0 0 0 24 30 1 0 0 0 0 25 32 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 1 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012676
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	446.27
ALogP	1.2217
MLogP	3.66
XLogP	5.238
HDA	4
HBD	3
Rotatable Bonds	13
TPSA	88.38
RO5 Violation	1