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
- 38779
- Core Entity Id
- 67849
- Source Entity Count
- 1
- Preferred Name
- 15-veratroyl-17-acetyl-19-oxodictizine
- Name En
- Pubchem Id
- 21579305
- Smiles Canonical
- CC(=O)OCC1(C2CCC3(C1OC(=O)C4=CC(=C(C=C4)OC)OC)C5CC6C7(CCCC6(C3C2)C5N(C7=O)C)C)O
- Molecular Formula
- C32H41NO8
- Molecular Weight
- 567.6790
- Inchikey
- JHLIWGRBPZFFBH-GJMJDEMCSA-N
- Inchi
- InChI=1S/C32H41NO8/c1-17(34)40-16-32(37)19-9-12-30(27(32)41-26(35)18-7-8-21(38-4)22(13-18)39-5)20-15-23-29(2)10-6-11-31(23,24(30)14-19)25(20)33(3)28(29)36/h7-8,13,19-20,23-25,27,37H,6,9-12,14-16H2,1-5H3/t19-,20-,23+,24+,25?,27-,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=O)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.6066
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
15-veratroyl-17-acetyl-19-oxodictizine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
15-veratroyl-17-acetyl-19-oxodictizine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
15-veratroyl-17-acetyl-19-oxodictizine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001727
Tcmid
22375
Pub Chem
21579305
Tcmbank
TCMBANKIN049644
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H41NO8/c1-17(34)40-16-32(37)19-9-12-30(27(32)41-26(35)18-7-8-21(38-4)22(13-18)39-5)20-15-23-29(2)10-6-11-31(23,24(30)14-19)25(20)33(3)28(29)36/h7-8,13,19-20,23-25,27,37H,6,9-12,14-16H2,1-5H3/t19-,20-,23+,24+,25?,27-,29+,30-,31-,32-/m0/s1
Mol Wt
567.6790000000004
Smiles
CC(=O)OCC1(C2CCC3(C1OC(=O)C4=CC(=C(C=C4)OC)OC)C5CC6C7(CCCC6(C3C2)C5N(C7=O)C)C)O
Mol Log P
3.606600000000003
In Ch Ikey
JHLIWGRBPZFFBH-GJMJDEMCSA-N
Mol2 Path
/TCM_database/2007_3d_all/22391.mol2
Reference
5270
Num Hdonors
1
Drug Likeness
0.519
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=O)C)C)O
Canonical Smiles
CC(=O)OCC1(C2CCC3(C1OC(=O)C4=CC(=C(C=C4)OC)OC)C5CC6C7(CCCC6(C3C2)C5N(C7=O)C)C)O
Molecular Weight
567.7 g/mol
Molecular Formula
C32H41NO8
Molecular Formula
C32H41NO8
Num Rotatable Bonds
6