NPASS drugs

Drug Information

Drug ID:	NPD4822
Drug Name:
Molecular Formula:	C21H36O5
Canonical SMILES:	CCCCC[C@@](/C=CC1[C@@H](O)C[C@H]([C@H]1C/C=C/CCCC(=O)O)O)(O)C
Standard InCHI:	InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5+,14-12-/t16-,17?,18+,19-,21-/m0/s1
Standard InCHIKey:	DLJKPYFALUEJCK-ZZYZZSCNSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4822

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	96
0.1-0.2	648
0.2-0.3	3358
0.3-0.4	10140
0.4-0.5	7029
0.5-0.6	5412
0.6-0.7	3900
0.7-0.8	293
0.8-0.85	2
0.85-0.9	6
0.9-0.95	1
0.95-1	5

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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.973	NPC27949
High Similarity	0.973	NPC39547
High Similarity	0.973	NPC260814
High Similarity	0.973	NPC323249
High Similarity	0.9605	NPC88735
High Similarity	0.9351	NPC316844
High Similarity	0.875	NPC7414
High Similarity	0.8701	NPC279537
High Similarity	0.8675	NPC316629
High Similarity	0.8625	NPC47031

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Drug Structure

NPD4822 OpenBabel08211705272D 30 30 0 0 1 0 0 0 0 0999 V2000 -5.0703 0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7665 -0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 1.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 1.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2981 -0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2926 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 -1.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 0.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0813 0.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6938 0.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 -1.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6180 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1006 1.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 -0.7420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5691 0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0951 1.3987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5128 2.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5936 -1.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.2872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 1.2872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9195 3.0167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6981 -2.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 21 1 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 10 1 1 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 22 1 1 0 0 0 19 23 1 1 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 2 1 6 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001215
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6434572
ChEBI
CAS Number

Drug Properties

Molecular Weight	368.26
ALogP	-2.0238
MLogP	3.22
XLogP	3.313
HDA	5
HBD	4
Rotatable Bonds	18
TPSA	97.99
RO5 Violation	1