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
- 24983
- Core Entity Id
- 30965
- Source Entity Count
- 1
- Preferred Name
- Ludaconitine
- Name En
- Pubchem Id
- 138911430
- Smiles Canonical
- CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)O)OC)OC)O)COC
- Molecular Formula
- C32H45NO9
- Molecular Weight
- 587.7100
- Inchikey
- WCJLKJORIRSXRT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C32H45NO9/c1-6-33-15-29(16-38-2)19(34)12-20(39-3)32-18-13-30(36)21(40-4)14-31(37,23(26(32)33)24(41-5)25(29)32)22(18)27(30)42-28(35)17-10-8-7-9-11-17/h7-11,18-27,34,36-37H,6,12-16H2,1-5H3
- Isomeric Smiles
- CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)O)OC)OC)O)COC
- Cas Id
- Ob Score
- Mol Logp
- 1.1065
- Num H Donors
- 3
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ludaconitine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ludaconitine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ludaconitine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
82144-72-7
Role
alias
Source
HERB_v2
Preferred
No
Name
82144-72-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-65105
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-65105
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
82144-72-7DA-65105
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033694
Tcmid
13059
Pub Chem
13891143074344338
Tcmbank
TCMBANKIN037498
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H45NO9/c1-6-33-15-29(16-38-2)19(34)12-20(39-3)32-18-13-30(36)21(40-4)14-31(37,23(26(32)33)24(41-5)25(29)32)22(18)27(30)42-28(35)17-10-8-7-9-11-17/h7-11,18-27,34,36-37H,6,12-16H2,1-5H3
Mol Wt
587.7100000000003
Smiles
CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)O)OC)OC)O)COC
Mol Log P
1.106500000000001
In Ch Ikey
WCJLKJORIRSXRT-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/13065.mol2
Reference
2191
Num Hdonors
3
Drug Likeness
0.381
Num Hacceptors
10
Isomeric Smiles
CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)O)OC)OC)O)COC
Canonical Smiles
CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)O)OC)OC)O)COC
Herb Alias Names
82144-72-7DA-65105
Molecular Weight
587.7 g/mol
Molecular Formula
C32H45NO9
Molecular Formula
C32H45NO9
Num Rotatable Bonds
8