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
- 43744
- Core Entity Id
- 86755
- Source Entity Count
- 1
- Preferred Name
- Α-O-Methylcubebin
- Name En
- Pubchem Id
- 75048908
- Smiles Canonical
- COC1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccc2c(c1)OCO2
- Molecular Formula
- C21H22O6
- Molecular Weight
- 370.1400
- Inchikey
- UUUXPUGZNDRYSV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H22O6/c1-22-21-16(7-14-3-5-18-20(9-14)27-12-25-18)15(10-23-21)6-13-2-4-17-19(8-13)26-11-24-17/h2-5,8-9,15-16,21H,6-7,10-12H2,1H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.9000
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 55.4000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Α-O-Methylcubebin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Α-O-Methylcubebin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
β-O-Methylcubebin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
β-o-methylcubebin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
枪刀药
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIANG DAO YAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Purple Hypoestes
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
β-O-Methylcubebin枪刀药QIANG DAO YAOPurple Hypoestes
Cross References
Trusted external identifiers retained for this final record.
Sym Map
SMIT27588
Tcmbank
TCMBANKIN012637TCMBANKIN061908
Etcm Ingredient
β-O-Methylcubebin
Itcmdb Generated
ITX-INGREDIENT-4054C0646861ITX-INGREDIENT-5A7CC9F522D4ITX-INGREDIENT-BA2DE4070BF6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Smiles
COC1C(C(CO1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
Version
v2
Suppress
0
Tcm Name
枪刀药
Tcm Name2
QIANG DAO YAO
Mol2 Path
/TCM_database/2007_3d_all/14265.mol2
Reference
4783
Tcm Name En
Purple Hypoestes
Molecular Weight
370.140
Molecular Formula
C21H22O6
Molecular Formula
C21H22O6
Fda Maximum Daily Dose (Fdamdd)
0.683
Quantitative Estimate Of Drug Likeness（Qed）
0.806