NPASS drugs

Drug Information

Drug ID:	NPD6007
Drug Name:
Molecular Formula:	C24H30O5
Canonical SMILES:	O[C@@H]1C[C@H]2[C@@H]([C@H]1/C=C/[C@H](C1CCCCC1)O)C/C(=C/c1cccc(c1)C(=O)O)/O2
Standard InCHI:	InChI=1S/C24H30O5/c25-21(16-6-2-1-3-7-16)10-9-19-20-13-18(29-23(20)14-22(19)26)12-15-5-4-8-17(11-15)24(27)28/h4-5,8-12,16,19-23,25-26H,1-3,6-7,13-14H2,(H,27,28)/b10-9+,18-12-/t19-,20-,21-,22-,23+/m1/s1
Standard InCHIKey:	ZLJOKYGJNOQXDP-OZUBPDBUSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6007

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	174
0.1-0.2	705
0.2-0.3	1524
0.3-0.4	3318
0.4-0.5	7530
0.5-0.6	8836
0.6-0.7	7909
0.7-0.8	877
0.8-0.85	17
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Intermediate Similarity	0.8433	NPC202729
Intermediate Similarity	0.8409	NPC233692
Intermediate Similarity	0.837	NPC27721
Intermediate Similarity	0.8358	NPC200154
Intermediate Similarity	0.8309	NPC473301
Intermediate Similarity	0.8284	NPC311492
Intermediate Similarity	0.8284	NPC28836
Intermediate Similarity	0.8271	NPC239358
Intermediate Similarity	0.8209	NPC472248
Intermediate Similarity	0.8195	NPC72915

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD6007 OpenBabel08211708292D 32 35 0 0 1 0 0 0 0 0999 V2000 -3.1737 3.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5046 2.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8647 4.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7456 -3.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2456 -2.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 2.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8866 4.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2456 -4.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 2.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 3.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2544 -3.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2544 -1.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1611 -0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 -2.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2174 3.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 -4.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 -1.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 1.4428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5821 0.4647 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2393 3.8802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7845 1.5474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4481 -0.0353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2544 -5.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0697 4.8312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 -6.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 -5.4481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 -1.0135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5994 5.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7544 -6.3142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 16 1 0 0 0 0 8 17 2 0 0 0 0 9 10 2 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 22 1 0 0 0 0 16 21 1 0 0 0 0 17 24 1 0 0 0 0 18 29 1 0 0 0 0 19 9 1 1 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 13 1 6 0 0 0 20 23 1 0 0 0 0 21 10 1 6 0 0 0 21 25 1 0 0 0 0 22 26 1 6 0 0 0 23 14 1 6 0 0 0 23 29 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 28 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016530
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5311243
ChEBI
CAS Number

Drug Properties

Molecular Weight	398.21
ALogP	-2.4736
MLogP	3.55
XLogP	4.977
HDA	5
HBD	3
Rotatable Bonds	8
TPSA	86.99
RO5 Violation	0