IngredientID 35474
Trans-4,5-bis(4-hydroxy-3-methoxyphenyl)-1,3-dioxacyclohexane
C18H20O6
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35474
- Core Entity Id
- 42619
- Source Entity Count
- 1
- Preferred Name
- Trans-4,5-bis(4-hydroxy-3-methoxyphenyl)-1,3-dioxacyclohexane
- Name En
- Pubchem Id
- 10871293
- Smiles Canonical
- COC1=C(C=CC(=C1)C2COCOC2C3=CC(=C(C=C3)O)OC)O
- Molecular Formula
- C18H20O6
- Molecular Weight
- 332.3520
- Inchikey
- IXHCXCCPMCROLR-FZKQIMNGSA-N
- Inchi
- InChI=1S/C18H20O6/c1-21-16-7-11(3-5-14(16)19)13-9-23-10-24-18(13)12-4-6-15(20)17(8-12)22-2/h3-8,13,18-20H,9-10H2,1-2H3/t13-,18-/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)[C@H]2COCO[C@@H]2C3=CC(=C(C=C3)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.9442
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trans-4,5-bis(4-hydroxy-3-methoxyphenyl)-1,3-dioxacyclohexane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trans-4,5-bis(4-hydroxy-3-methoxyphenyl)-1,3-dioxacyclohexane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
trans-4,5-Bis(4-hydroxy-3-methoxyphenyl)-1,3-dioxacyclohexane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
trans-4,5-Bis(4-hydroxy-3-methoxyphenyl)-1,3-dioxacyclohexane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
天仙果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIAN XIAN GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Erect Fig
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
天仙果TIAN XIAN GUOErect Fig
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046684
Npass
NPC229375
Tcmid
2463
Pub Chem
10871293
Tcmbank
TCMBANKIN039296
Etcm Ingredient
trans-4,5-Bis(4-hydroxy-3-methoxyphenyl)-1,3-dioxacyclohexane
Itcmdb Generated
ITX-INGREDIENT-A541C723E414
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H20O6/c1-21-16-7-11(3-5-14(16)19)13-9-23-10-24-18(13)12-4-6-15(20)17(8-12)22-2/h3-8,13,18-20H,9-10H2,1-2H3/t13-,18-/m1/s1
Mol Wt
332.352
Mol Log P
2.944200000000002
In Ch Ikey
IXHCXCCPMCROLR-FZKQIMNGSA-N
Tcm Name
天仙果
Tcm Name2
TIAN XIAN GUO
Mol2 Path
/TCM_database/2007_3d_all/02463.mol2
Reference
4657
Num Hdonors
2
Tcm Name En
Erect Fig
Drug Likeness
0.896
Num Hacceptors
6
Isomeric Smiles
COC1=C(C=CC(=C1)[C@H]2COCO[C@@H]2C3=CC(=C(C=C3)O)OC)O
Canonical Smiles
COC1=C(C=CC(=C1)C2COCOC2C3=CC(=C(C=C3)O)OC)O
Molecular Weight
332.130
Molecular Formula
C18H20O6
Molecular Formula
C18H20O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.362
Quantitative Estimate Of Drug Likeness（Qed）
0.896