NPASS drugs

Drug Information

Drug ID:	NPD4225
Drug Name:
Molecular Formula:	C20H30O5
Canonical SMILES:	OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C/1[C@H](O)COC1=O)C
Standard InCHI:	InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1
Standard InCHIKey:	BOJKULTULYSRAS-OTESTREVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4225

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	127
0.1-0.2	642
0.2-0.3	2274
0.3-0.4	4121
0.4-0.5	9965
0.5-0.6	6048
0.6-0.7	5185
0.7-0.8	2362
0.8-0.85	135
0.85-0.9	22
0.9-0.95	5
0.95-1	4

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	1.0	NPC124512
High Similarity	1.0	NPC159763
High Similarity	1.0	NPC278386
High Similarity	0.9674	NPC73911
High Similarity	0.9341	NPC72845
High Similarity	0.914	NPC57117
High Similarity	0.9121	NPC474396
High Similarity	0.9121	NPC79027
High Similarity	0.9121	NPC50488
High Similarity	0.8947	NPC242848

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD4225 OpenBabel08211704332D 28 30 0 0 1 0 0 0 0 0999 V2000 1.9487 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4128 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 4.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 3.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 4.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 3.2024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5468 3.2024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4128 1.7024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 2.7024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4128 2.7024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4128 4.4345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 2.5873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 1.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 -0.4612 0.0000 O 0 0 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 5.9128 5.3005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 3.2564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 1.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 19 1 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 6 0 0 0 15 22 1 1 0 0 0 16 19 1 6 0 0 0 16 20 1 0 0 0 0 17 20 1 6 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 2 1 6 0 0 0 20 3 1 1 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001442
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5318517
ChEBI
CAS Number

Drug Properties

Molecular Weight	350.21
ALogP	-0.3281
MLogP	3.11
XLogP	2.913
HDA	5
HBD	3
Rotatable Bonds	8
TPSA	86.99
RO5 Violation	0