Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32880
- Core Entity Id
- 39741
- Source Entity Count
- 1
- Preferred Name
- Sculponeata a
- Name En
- Pubchem Id
- 10247031
- Smiles Canonical
- C=C1[C@@H]2CC[C@@H]3[C@](C2)(C(=O)O[C@H]2CC[C@@]4(C)CO[C@H]5OC[C@]23[C@H]54)[C@@H]1O
- Molecular Formula
- C20H26O5
- Molecular Weight
- 346.4000
- Inchikey
- QALWKTNRDDDECH-FUNDCJPPSA-N
- Inchi
- InChI=1S/C20H26O5/c1-10-11-3-4-12-19(7-11,15(10)21)17(22)25-13-5-6-18(2)8-23-16-14(18)20(12,13)9-24-16/h11-16,21H,1,3-9H2,2H3/t11-,12-,13+,14-,15-,16+,18+,19+,20-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.6000
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 65.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sculponeata A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sculponeata A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sculponeata A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sculponeata A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sculponeata a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sculponeata a
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
Name
Macrocalyxoformin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
macrocalyxoformin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,5R,7R,8S,11S,14R,17S,20R)-7-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo(12.5.1.15,8.01,11.02,8.017,20)henicosan-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,5R,7R,8S,11S,14R,17S,20R)-7-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosan-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
85287-58-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Enmein, 1-deoxo-10,13-dideoxy-10,21-epoxy-1-hydroxy-, (1alpha,10S,12alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄花香茶菜HUANG HUA XIANG CHA CAIYellowflower RabdosiaMacrocalyxoformin a(1S,2S,5R,7R,8S,11S,14R,17S,20R)-7-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo(12.5.1.15,8.01,11.02,8.017,20)henicosan-9-one(1S,2S,5R,7R,8S,11S,14R,17S,20R)-7-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosan-9-one85287-58-7Enmein, 1-deoxo-10,13-dideoxy-10,21-epoxy-1-hydroxy-, (1alpha,10S,12alpha)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043473HBIN034117
Tcmid
2532013304
Sym Map
SMIT18829
Tcm Id
115223890
Pub Chem
10247031
Tcmbank
TCMBANKIN047176TCMBANKIN045195
Etcm Ingredient
Sculponeata A
Itcmdb Generated
ITX-INGREDIENT-426919E9E53A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Smiles
C1([H])([H])[C@]([H])(OC(=O)[C@@]2(C([H])([H])[C@]([H])(C(=C([H])[H])[C@@]2([H])O[H])C([H])([H])C3([H])[H])[C@@]34[H])[C@]45[C@]([H])([C@@](OC5([H])[H])([H])OC6([H])[H])[C@@]6(C([H])([H])[H])C1([H])[H
]
Version
v1,v2
Suppress
0
Tcm Name
黄花香茶菜
Tcm Name2
HUANG HUA XIANG CHA CAI
Mol2 Path
/TCM_database/2003_3d_all/7604.mol2
Reference
661
Tcm Name En
Yellowflower Rabdosia
Molecular Weight
346.180
Molecular Weight
346.4 g/mol
Molecular Formula
C20H26O5
Molecular Formula
C20H26O5
Fda Maximum Daily Dose (Fdamdd)
0.926
Quantitative Estimate Of Drug Likeness（Qed）
0.537