Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35391
- Core Entity Id
- 42526
- Source Entity Count
- 1
- Preferred Name
- Torreyayunnin
- Name En
- Pubchem Id
- 11045771
- Smiles Canonical
- CC(C)C1=C(C(=C2C(=C1)C(=O)CC3C2(CCC(=O)C3(C)C)C)O)O
- Molecular Formula
- C20H26O4
- Molecular Weight
- 330.4240
- Inchikey
- WDKBIUNFLNEEEH-XOBRGWDASA-N
- Inchi
- InChI=1S/C20H26O4/c1-10(2)11-8-12-13(21)9-14-19(3,4)15(22)6-7-20(14,5)16(12)18(24)17(11)23/h8,10,14,23-24H,6-7,9H2,1-5H3/t14-,20-/m0/s1
- Isomeric Smiles
- CC(C)C1=C(C(=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCC(=O)C3(C)C)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.0706
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Torreyayunnin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Torreyayunnin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Torreyayunnin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Torreyayunnin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
云南榧树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUN NAN FEI SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yunnan Torreya
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
11,12- dihydroxy- 8,11,13- abietrien- 7-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
torreyayunnin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
云南榧树YUN NAN FEI SHUYunnan Torreya11,12- dihydroxy- 8,11,13- abietrien- 7-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046580HBIN000254
Npass
NPC21754
Tcmid
2144942937
Pub Chem
11045771
Tcmbank
TCMBANKIN047559TCMBANKIN059162
Etcm Ingredient
Torreyayunnin
Itcmdb Generated
ITX-INGREDIENT-2B297623E4A6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O4/c1-10(2)11-8-12-13(21)9-14-19(3,4)15(22)6-7-20(14,5)16(12)18(24)17(11)23/h8,10,14,23-24H,6-7,9H2,1-5H3/t14-,20-/m0/s1
Mol Wt
330.424
Smiles
CC(C)C1=C(C(=C2C(=C1)C(=O)CC3C2(CCC(=O)C3(C)C)C)O)O
Mol Log P
4.070600000000006
In Ch Ikey
WDKBIUNFLNEEEH-XOBRGWDASA-N
Tcm Name
云南榧树
Tcm Name2
YUN NAN FEI SHU
Mol2 Path
/TCM_database/2007_3d_all/21465.mol2
Reference
4707
Num Hdonors
2
Tcm Name En
Yunnan Torreya
Drug Likeness
0.761
Num Hacceptors
4
Isomeric Smiles
CC(C)C1=C(C(=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCC(=O)C3(C)C)C)O)O
Canonical Smiles
CC(C)C1=C(C(=C2C(=C1)C(=O)CC3C2(CCC(=O)C3(C)C)C)O)O
Molecular Weight
330.180
Molecular Weight
330.4 g/mol
Molecular Formula
C20H26O4
Molecular Formula
C20H26O4
Molecular Formula
C20H26O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.821
Quantitative Estimate Of Drug Likeness（Qed）
0.761