Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19022
- Core Entity Id
- 24322
- Source Entity Count
- 1
- Preferred Name
- Excelsine
- Name En
- Pubchem Id
- 101306713
- Smiles Canonical
- CCN1CC23C4CC5C1C4(C6CC7C(CC5(C6(C7OC)O)O)OC)C(CC2O3)O
- Molecular Formula
- C22H33NO6
- Molecular Weight
- 407.5070
- Inchikey
- YDBHGJYAIYHBDR-XYDYDGTISA-N
- Inchi
- InChI=1S/C22H33NO6/c1-4-23-9-19-13-6-11-17(23)21(13,15(24)7-16(19)29-19)14-5-10-12(27-2)8-20(11,25)22(14,26)18(10)28-3/h10-18,24-26H,4-9H2,1-3H3/t10-,11+,12+,13-,14+,15+,16+,17-,18+,19-,20+,21+,22+/m1/s1
- Isomeric Smiles
- CCN1C[C@@]23[C@H]4C[C@H]5[C@@H]1[C@@]4([C@@H]6C[C@@H]7[C@H](C[C@]5([C@]6([C@H]7OC)O)O)OC)[C@H](C[C@@H]2O3)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2392
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Excelsine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Excelsine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Excelsine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Excelsine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
吉林乌头
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JI LIN WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kirin Monkshood*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
吉林乌头JI LIN WU TOUKirin Monkshood*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026277
Npass
NPC161720
Tcmid
7672
Pub Chem
101306713
Tcmbank
TCMBANKIN039709
Etcm Ingredient
Excelsine
Itcmdb Generated
ITX-INGREDIENT-7DE9A3E34348
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H33NO6/c1-4-23-9-19-13-6-11-17(23)21(13,15(24)7-16(19)29-19)14-5-10-12(27-2)8-20(11,25)22(14,26)18(10)28-3/h10-18,24-26H,4-9H2,1-3H3/t10-,11+,12+,13-,14+,15+,16+,17-,18+,19-,20+,21+,22+/m1/s1
Mol Wt
407.5070000000001
Mol Log P
-0.2391999999999982
In Ch Ikey
YDBHGJYAIYHBDR-XYDYDGTISA-N
Tcm Name
吉林乌头
Tcm Name2
JI LIN WU TOU
Mol2 Path
/TCM_database/2007_3d_all/07673.mol2
Reference
1521, 2515
Num Hdonors
3
Tcm Name En
Kirin Monkshood*
Drug Likeness
0.556
Num Hacceptors
7
Isomeric Smiles
CCN1C[C@@]23[C@H]4C[C@H]5[C@@H]1[C@@]4([C@@H]6C[C@@H]7[C@H](C[C@]5([C@]6([C@H]7OC)O)O)OC)[C@H](C[C@@H]2O3)O
Canonical Smiles
CCN1CC23C4CC5C1C4(C6CC7C(CC5(C6(C7OC)O)O)OC)C(CC2O3)O
Molecular Weight
407.230
Molecular Formula
C22H33NO6
Molecular Formula
C22H33NO6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.847
Quantitative Estimate Of Drug Likeness（Qed）
0.556