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
- 19957
- Core Entity Id
- 25362
- Source Entity Count
- 1
- Preferred Name
- Geniculine
- Name En
- Pubchem Id
- 5317547
- Smiles Canonical
- CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)O)O)OC)OC(=O)C)OC)OC)O)COC
- Molecular Formula
- C34H47NO11
- Molecular Weight
- 645.7460
- Inchikey
- NVKMBKHFCUAPIJ-XROMYFKOSA-N
- Inchi
- InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)21(38)12-22(42-4)34-20-13-32(40)23(43-5)14-33(46-17(2)36,25(28(34)35)26(44-6)27(31)34)24(20)29(32)45-30(39)18-8-10-19(37)11-9-18/h8-11,20-29,37-38,40H,7,12-16H2,1-6H3/t20-,21?,22?,23+,24-,25?,26?,27-,28?,29-,31+,32+,33-,34?/m1/s1
- Isomeric Smiles
- CCN1C[C@]2([C@H]3C(C4C1C3([C@@H]5C[C@@]6([C@H](C[C@]4([C@H]5[C@H]6OC(=O)C7=CC=C(C=C7)O)OC(=O)C)OC)O)C(CC2O)OC)OC)COC
- Cas Id
- Ob Score
- Mol Logp
- 1.3829
- Num H Donors
- 3
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.3330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Geniculine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Geniculine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Geniculine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
膝瓣乌头
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI BAN WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Geniculate Monkshood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
膝瓣乌头XI BAN WU TOUGeniculate Monkshood
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027439
Npass
NPC151392
Tcmid
8269
Pub Chem
5317547
Tcmbank
TCMBANKIN047771
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)21(38)12-22(42-4)34-20-13-32(40)23(43-5)14-33(46-17(2)36,25(28(34)35)26(44-6)27(31)34)24(20)29(32)45-30(39)18-8-10-19(37)11-9-18/h8-11,20-29,37-38,40H,7,12-16H2,1-6H3/t20-,21?,22?,23+,24-,25?,26?,27-,28?,29-,31+,32+,33-,34?/m1/s1
Mol Wt
645.7460000000002
Mol Log P
1.382900000000001
In Ch Ikey
NVKMBKHFCUAPIJ-XROMYFKOSA-N
Tcm Name
膝瓣乌头
Tcm Name2
XI BAN WU TOU
Mol2 Path
/TCM_database/2007_3d_all/08270.mol2
Reference
2142
Num Hdonors
3
Tcm Name En
Geniculate Monkshood
Drug Likeness
0.333
Num Hacceptors
12
Isomeric Smiles
CCN1C[C@]2([C@H]3C(C4C1C3([C@@H]5C[C@@]6([C@H](C[C@]4([C@H]5[C@H]6OC(=O)C7=CC=C(C=C7)O)OC(=O)C)OC)O)C(CC2O)OC)OC)COC
Canonical Smiles
CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)O)O)OC)OC(=O)C)OC)OC)O)COC
Molecular Formula
C34H47NO11
Num Rotatable Bonds
9