Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38884
- Core Entity Id
- 68507
- Source Entity Count
- 1
- Preferred Name
- 1,6-bis-deacetyl evonine
- Name En
- Pubchem Id
- 11767584
- Smiles Canonical
- CC1C(C(=O)OC2C(C(C3(C(C(=O)C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)O)OC(=O)C)COC(=O)C)O)OC(=O)C)C
- Molecular Formula
- C32H39NO15
- Molecular Weight
- 677.6560
- Inchikey
- JUOGTZKUPTXORV-XEYPTYAPSA-N
- Inchi
- InChI=1S/C32H39NO15/c1-13-14(2)27(40)47-26-22(45-16(4)35)24(39)31(12-43-15(3)34)25(46-17(5)36)21(37)19-23(38)32(31,30(26,7)42)48-29(19,6)11-44-28(41)18-9-8-10-33-20(13)18/h8-10,13-14,19,22-26,38-39,42H,11-12H2,1-7H3/t13-,14+,19+,22+,23+,24-,25+,26-,29-,30-,31-,32-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H](C(=O)[C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)O)OC(=O)C)COC(=O)C)O)OC(=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- -0.4707
- Num H Donors
- 3
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,6-bis-deacetyl evonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,6-bis-deacetyl evonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,6-bis-deacetyl evonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001843
Tcmid
2438
Pub Chem
11767584
Tcmbank
TCMBANKIN038871
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H39NO15/c1-13-14(2)27(40)47-26-22(45-16(4)35)24(39)31(12-43-15(3)34)25(46-17(5)36)21(37)19-23(38)32(31,30(26,7)42)48-29(19,6)11-44-28(41)18-9-8-10-33-20(13)18/h8-10,13-14,19,22-26,38-39,42H,11-12H2,1-7H3/t13-,14+,19+,22+,23+,24-,25+,26-,29-,30-,31-,32-/m0/s1
Mol Wt
677.6560000000002
Smiles
CC1C(C(=O)OC2C(C(C3(C(C(=O)C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)O)OC(=O)C)COC(=O)C)O)OC(=O)C)C
Mol Log P
-0.4706999999999957
In Ch Ikey
JUOGTZKUPTXORV-XEYPTYAPSA-N
Mol2 Path
/TCM_database/2007_3d_all/02438.mol2
Reference
4162
Num Hdonors
3
Drug Likeness
0.27
Num Hacceptors
16
Isomeric Smiles
C[C@H]1[C@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H](C(=O)[C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)O)OC(=O)C)COC(=O)C)O)OC(=O)C)C
Canonical Smiles
CC1C(C(=O)OC2C(C(C3(C(C(=O)C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)O)OC(=O)C)COC(=O)C)O)OC(=O)C)C
Molecular Formula
C32H39NO15
Molecular Formula
C32H39NO15
Num Rotatable Bonds
4