Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38780
- Core Entity Id
- 67859
- Source Entity Count
- 1
- Preferred Name
- 15-veratroyl-17-acetyldictizine
- Name En
- Pubchem Id
- 21579304
- Smiles Canonical
- CC(=O)OCC1(C2CCC3(C1OC(=O)C4=CC(=C(C=C4)OC)OC)C5CC6C7(CCCC6(C3C2)C5N(C7)C)C)O
- Molecular Formula
- C32H43NO7
- Molecular Weight
- 553.6960
- Inchikey
- KTVHQYRUFIKEDO-JSVCLILDSA-N
- Inchi
- InChI=1S/C32H43NO7/c1-18(34)39-17-32(36)20-9-12-30(28(32)40-27(35)19-7-8-22(37-4)23(13-19)38-5)21-15-24-29(2)10-6-11-31(24,25(30)14-20)26(21)33(3)16-29/h7-8,13,20-21,24-26,28,36H,6,9-12,14-17H2,1-5H3/t20-,21-,24+,25+,26?,28-,29-,30-,31-,32-/m0/s1
- Isomeric Smiles
- CC(=O)OC[C@@]1([C@H]2CC[C@]3([C@@H]1OC(=O)C4=CC(=C(C=C4)OC)OC)[C@H]5C[C@@H]6[C@]7(CCC[C@]6([C@@H]3C2)C5N(C7)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.0800
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
15-veratroyl-17-acetyldictizine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
15-veratroyl-17-acetyldictizine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
15-veratroyl-17-acetyldictizine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001728
Tcmid
22374
Pub Chem
21579304
Tcmbank
TCMBANKIN043890
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H43NO7/c1-18(34)39-17-32(36)20-9-12-30(28(32)40-27(35)19-7-8-22(37-4)23(13-19)38-5)21-15-24-29(2)10-6-11-31(24,25(30)14-20)26(21)33(3)16-29/h7-8,13,20-21,24-26,28,36H,6,9-12,14-17H2,1-5H3/t20-,21-,24+,25+,26?,28-,29-,30-,31-,32-/m0/s1
Mol Wt
553.6960000000005
Smiles
CC(=O)OCC1(C2CCC3(C1OC(=O)C4=CC(=C(C=C4)OC)OC)C5CC6C7(CCCC6(C3C2)C5N(C7)C)C)O
Mol Log P
4.080000000000005
In Ch Ikey
KTVHQYRUFIKEDO-JSVCLILDSA-N
Mol2 Path
/TCM_database/2007_3d_all/22390.mol2
Reference
5270
Num Hdonors
1
Drug Likeness
0.527
Num Hacceptors
8
Isomeric Smiles
CC(=O)OC[C@@]1([C@H]2CC[C@]3([C@@H]1OC(=O)C4=CC(=C(C=C4)OC)OC)[C@H]5C[C@@H]6[C@]7(CCC[C@]6([C@@H]3C2)C5N(C7)C)C)O
Canonical Smiles
CC(=O)OCC1(C2CCC3(C1OC(=O)C4=CC(=C(C=C4)OC)OC)C5CC6C7(CCCC6(C3C2)C5N(C7)C)C)O
Molecular Weight
553.7 g/mol
Molecular Formula
C32H43NO7
Molecular Formula
C32H43NO7
Num Rotatable Bonds
6