NPASS drugs

Drug Information

Drug ID:	NPD6799
Drug Name:
Molecular Formula:	C27H30O6
Canonical SMILES:	OC(=O)COc1cc(OCC=C(C)C)ccc1C(=O)/C=C/c1ccc(cc1)OCC=C(C)C
Standard InCHI:	InChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/b12-7+
Standard InCHIKey:	GFWRVVCDTLRWPK-KPKJPENVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6799

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	227
0.1-0.2	1092
0.2-0.3	2619
0.3-0.4	5675
0.4-0.5	7230
0.5-0.6	2880
0.6-0.7	4214
0.7-0.8	4128
0.8-0.85	1924
0.85-0.9	880
0.9-0.95	21
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9247	NPC295650
High Similarity	0.9241	NPC477941
High Similarity	0.9161	NPC470216
High Similarity	0.9143	NPC188879
High Similarity	0.9103	NPC472918
High Similarity	0.9103	NPC129650
High Similarity	0.9085	NPC474037
High Similarity	0.9078	NPC124269
High Similarity	0.9078	NPC276905
High Similarity	0.9071	NPC61546

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Drug Structure

NPD6799 OpenBabel08211710072D 34 35 0 0 0 0 0 0 0 0999 V2000 9.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 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 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 21 2 0 0 0 0 6 9 2 0 0 0 0 6 21 1 0 0 0 0 7 12 2 0 0 0 0 7 21 1 0 0 0 0 8 22 2 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 16 1 0 0 0 0 14 20 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 23 2 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 18 33 1 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 28 2 0 0 0 0 26 33 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 30 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001564
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5282219
ChEBI
CAS Number

Drug Properties

Molecular Weight	450.20
ALogP	2.329
MLogP	3.77
XLogP	5.676
HDA	3
HBD	1
Rotatable Bonds	17
TPSA	82.06
RO5 Violation	2