IngredientID 35473
Trans-4,5-bis(4-acetoxy-3-methoxyphenyl)-1,3-dioxacyclohexane
C22H24O8
Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35473
- Core Entity Id
- 42618
- Source Entity Count
- 1
- Preferred Name
- Trans-4,5-bis(4-acetoxy-3-methoxyphenyl)-1,3-dioxacyclohexane
- Name En
- Pubchem Id
- 21591953
- Smiles Canonical
- CC(=O)OC1=C(C=C(C=C1)C2COCOC2C3=CC(=C(C=C3)OC(=O)C)OC)OC
- Molecular Formula
- C22H24O8
- Molecular Weight
- 416.4260
- Inchikey
- MTCCNECIBBDUNH-JTSKRJEESA-N
- Inchi
- InChI=1S/C22H24O8/c1-13(23)29-18-7-5-15(9-20(18)25-3)17-11-27-12-28-22(17)16-6-8-19(30-14(2)24)21(10-16)26-4/h5-10,17,22H,11-12H2,1-4H3/t17-,22-/m0/s1
- Isomeric Smiles
- CC(=O)OC1=C(C=C(C=C1)[C@@H]2COCO[C@H]2C3=CC(=C(C=C3)OC(=O)C)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.3836
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trans-4,5-bis(4-acetoxy-3-methoxyphenyl)-1,3-dioxacyclohexane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trans-4,5-bis(4-acetoxy-3-methoxyphenyl)-1,3-dioxacyclohexane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
trans-4,5-Bis(4-acetoxy-3-methoxyphenyl)-1,3-dioxacyclohexane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
trans-4,5-Bis(4-acetoxy-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
HBIN046683
Npass
NPC273309
Tcmid
2424
Pub Chem
21591953
Tcmbank
TCMBANKIN039745
Etcm Ingredient
trans-4,5-Bis(4-acetoxy-3-methoxyphenyl)-1,3-dioxacyclohexane
Itcmdb Generated
ITX-INGREDIENT-3F72E82A3902
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H24O8/c1-13(23)29-18-7-5-15(9-20(18)25-3)17-11-27-12-28-22(17)16-6-8-19(30-14(2)24)21(10-16)26-4/h5-10,17,22H,11-12H2,1-4H3/t17-,22-/m0/s1
Mol Wt
416.4260000000002
Mol Log P
3.383600000000002
In Ch Ikey
MTCCNECIBBDUNH-JTSKRJEESA-N
Tcm Name
天仙果
Tcm Name2
TIAN XIAN GUO
Mol2 Path
/TCM_database/2007_3d_all/02424.mol2
Reference
4657
Num Hdonors
0
Tcm Name En
Erect Fig
Drug Likeness
0.523
Num Hacceptors
8
Isomeric Smiles
CC(=O)OC1=C(C=C(C=C1)[C@@H]2COCO[C@H]2C3=CC(=C(C=C3)OC(=O)C)OC)OC
Canonical Smiles
CC(=O)OC1=C(C=C(C=C1)C2COCOC2C3=CC(=C(C=C3)OC(=O)C)OC)OC
Molecular Weight
416.150
Molecular Formula
C22H24O8
Molecular Formula
C22H24O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.272
Quantitative Estimate Of Drug Likeness（Qed）
0.523