NPASS drugs

Drug Information

Drug ID:	NPD6006
Drug Name:
Molecular Formula:	C24H30O5
Canonical SMILES:	CC#CCC(C(/C=C/C1C(O)CC2C1c1cccc(c1O2)CCCC(=O)[O-])O)C
Standard InCHI:	InChI=1S/C24H30O5/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28)/p-1/b13-12+
Standard InCHIKey:	CTPOHARTNNSRSR-OUKQBFOZSA-M
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6006

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	191
0.1-0.2	847
0.2-0.3	1826
0.3-0.4	3902
0.4-0.5	8399
0.5-0.6	4812
0.6-0.7	8715
0.7-0.8	2189
0.8-0.85	9
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

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Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8112	NPC475011
Intermediate Similarity	0.8077	NPC73422
Intermediate Similarity	0.8077	NPC310399
Intermediate Similarity	0.8067	NPC66991
Intermediate Similarity	0.8043	NPC81641
Intermediate Similarity	0.8013	NPC209473
Intermediate Similarity	0.8013	NPC329743
Intermediate Similarity	0.8	NPC20360
Intermediate Similarity	0.8	NPC286038
Intermediate Similarity	0.7945	NPC476025

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Drug Structure

NPD6006 OpenBabel08211708292D 31 33 0 0 1 0 0 0 0 0999 V2000 4.0656 -2.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5429 -6.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6751 -3.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2847 -4.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4919 -1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5907 1.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8943 -5.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4987 -0.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6819 1.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6611 -1.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8405 -3.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5608 -4.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6744 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 -5.7538 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6745 -0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -2.4163 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8369 -1.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3628 -4.9735 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6812 -1.9223 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8373 -0.4834 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5069 3.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -1.9330 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8436 -0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 -5.2751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5118 -2.3946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5143 4.1460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4084 2.5718 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2464 -6.2212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4674 -2.3882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 3 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 16 1 0 0 0 0 10 18 2 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 16 24 2 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 M CHG 1 28 -1 M END $$$$

External Identifiers

TTD	DNCL003336
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23676207
ChEBI
CAS Number

Drug Properties

Molecular Weight	397.20
ALogP	-0.8079
MLogP	3.55
XLogP	2.953
HDA	4
HBD	2
Rotatable Bonds	12
TPSA	89.82
RO5 Violation	0