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
- 24841
- Core Entity Id
- 30806
- Source Entity Count
- 1
- Preferred Name
- Longirabdolactone
- Name En
- Pubchem Id
- 11152115
- Smiles Canonical
- CC12CCCC3(C1COC2=O)COC(=O)C45C3CCC(C4)C(=C)C5=O
- Molecular Formula
- C20H24O5
- Molecular Weight
- 344.4070
- Inchikey
- BPNWWFAFERHJNL-BGDAJJDDSA-N
- Inchi
- InChI=1S/C20H24O5/c1-11-12-4-5-13-19(10-25-17(23)20(13,8-12)15(11)21)7-3-6-18(2)14(19)9-24-16(18)22/h12-14H,1,3-10H2,2H3/t12-,13+,14-,18-,19-,20+/m1/s1
- Isomeric Smiles
- C[C@@]12CCC[C@@]3([C@@H]1COC2=O)COC(=O)[C@]45[C@H]3CC[C@H](C4)C(=C)C5=O
- Cas Id
- Ob Score
- Mol Logp
- 2.4344
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Longirabdolactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Longirabdolactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Longirabdolactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Longirabdolactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
长管香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG GUAN XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Longtube Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
长管香茶菜CHANG GUAN XIANG CHA CAILongtube Rabdosia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033519
Tcmid
12965
Pub Chem
11152115
Tcmbank
TCMBANKIN045086
Etcm Ingredient
Longirabdolactone
Itcmdb Generated
ITX-INGREDIENT-DC9ED441A6D3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24O5/c1-11-12-4-5-13-19(10-25-17(23)20(13,8-12)15(11)21)7-3-6-18(2)14(19)9-24-16(18)22/h12-14H,1,3-10H2,2H3/t12-,13+,14-,18-,19-,20+/m1/s1
Mol Wt
344.4070000000002
Mol Log P
2.4344
In Ch Ikey
BPNWWFAFERHJNL-BGDAJJDDSA-N
Tcm Name
长管香茶菜
Tcm Name2
CHANG GUAN XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/12971.mol2
Reference
4067
Num Hdonors
0
Tcm Name En
Longtube Rabdosia
Drug Likeness
0.383
Num Hacceptors
5
Isomeric Smiles
C[C@@]12CCC[C@@]3([C@@H]1COC2=O)COC(=O)[C@]45[C@H]3CC[C@H](C4)C(=C)C5=O
Canonical Smiles
CC12CCCC3(C1COC2=O)COC(=O)C45C3CCC(C4)C(=C)C5=O
Molecular Weight
344.160
Molecular Formula
C20H24O5
Molecular Formula
C20H24O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.700
Quantitative Estimate Of Drug Likeness（Qed）
0.383