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
- 32886
- Core Entity Id
- 39747
- Source Entity Count
- 1
- Preferred Name
- Sculponeatin e
- Name En
- Pubchem Id
- 101536711
- Smiles Canonical
- CC(=O)OC1C(=C)C2CC(C(C1(C2)C=O)C34CCCC(C3C(OC4)O)(C)C)O
- Molecular Formula
- C22H32O6
- Molecular Weight
- 392.4920
- Inchikey
- QJZOXQHFHPMHSM-YOCKPUNUSA-N
- Inchi
- InChI=1S/C22H32O6/c1-12-14-8-15(25)16(22(9-14,10-23)18(12)28-13(2)24)21-7-5-6-20(3,4)17(21)19(26)27-11-21/h10,14-19,25-26H,1,5-9,11H2,2-4H3/t14-,15-,16+,17-,18+,19+,21-,22+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C(=C)[C@@H]2C[C@H]([C@H]([C@]1(C2)C=O)[C@]34CCCC([C@H]3[C@H](OC4)O)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2216
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sculponeatin E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sculponeatin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sculponeatin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
黄花香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yellowflower Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄花香茶菜HUANG HUA XIANG CHA CAIYellowflower Rabdosia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043479
Tcmid
19563
Pub Chem
101536711
Tcmbank
TCMBANKIN049313
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H32O6/c1-12-14-8-15(25)16(22(9-14,10-23)18(12)28-13(2)24)21-7-5-6-20(3,4)17(21)19(26)27-11-21/h10,14-19,25-26H,1,5-9,11H2,2-4H3/t14-,15-,16+,17-,18+,19+,21-,22+/m1/s1
Mol Wt
392.4920000000001
Mol Log P
2.221600000000001
In Ch Ikey
QJZOXQHFHPMHSM-YOCKPUNUSA-N
Tcm Name
黄花香茶菜
Tcm Name2
HUANG HUA XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/19578.mol2
Reference
2113
Num Hdonors
2
Tcm Name En
Yellowflower Rabdosia
Drug Likeness
0.435
Num Hacceptors
6
Isomeric Smiles
CC(=O)O[C@H]1C(=C)[C@@H]2C[C@H]([C@H]([C@]1(C2)C=O)[C@]34CCCC([C@H]3[C@H](OC4)O)(C)C)O
Canonical Smiles
CC(=O)OC1C(=C)C2CC(C(C1(C2)C=O)C34CCCC(C3C(OC4)O)(C)C)O
Molecular Weight
392.5 g/mol
Molecular Formula
C22H32O6
Num Rotatable Bonds
3