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
- 27523
- Core Entity Id
- 33779
- Source Entity Count
- 1
- Preferred Name
- N-ethyl-1alpha-hydroxy-17-veratroyldictizine
- Name En
- Pubchem Id
- 21579306
- Smiles Canonical
- CCN1CC2(CCC(C34C2CC(C31)C56C4CC(CC5)C(C6O)(COC(=O)C7=CC(=C(C=C7)OC)OC)O)O)C
- Molecular Formula
- C31H43NO7
- Molecular Weight
- 541.6850
- Inchikey
- UDPBCPHMMKEEBT-LORBEIJSSA-N
- Inchi
- InChI=1S/C31H43NO7/c1-5-32-15-28(2)10-9-24(33)31-22(28)14-19(25(31)32)29-11-8-18(13-23(29)31)30(36,27(29)35)16-39-26(34)17-6-7-20(37-3)21(12-17)38-4/h6-7,12,18-19,22-25,27,33,35-36H,5,8-11,13-16H2,1-4H3/t18-,19-,22+,23+,24-,25?,27-,28-,29-,30-,31-/m0/s1
- Isomeric Smiles
- CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4C[C@H](CC5)[C@]([C@H]6O)(COC(=O)C7=CC(=C(C=C7)OC)OC)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.8701
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-ethyl-1alpha-hydroxy-17-veratroyldictizine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-ethyl-1alpha-hydroxy-17-veratroyldictizine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036828
Tcmid
7446
Pub Chem
21579306
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H43NO7/c1-5-32-15-28(2)10-9-24(33)31-22(28)14-19(25(31)32)29-11-8-18(13-23(29)31)30(36,27(29)35)16-39-26(34)17-6-7-20(37-3)21(12-17)38-4/h6-7,12,18-19,22-25,27,33,35-36H,5,8-11,13-16H2,1-4H3/t18-,19-,22+,23+,24-,25?,27-,28-,29-,30-,31-/m0/s1
Mol Wt
541.6850000000003
Mol Log P
2.870100000000002
In Ch Ikey
UDPBCPHMMKEEBT-LORBEIJSSA-N
Num Hdonors
3
Drug Likeness
0.472
Num Hacceptors
8
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4C[C@H](CC5)[C@]([C@H]6O)(COC(=O)C7=CC(=C(C=C7)OC)OC)O)O)C
Canonical Smiles
CCN1CC2(CCC(C34C2CC(C31)C56C4CC(CC5)C(C6O)(COC(=O)C7=CC(=C(C=C7)OC)OC)O)O)C
Molecular Formula
C31H43NO7
Num Rotatable Bonds
6