Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4467
- Core Entity Id
- 8154
- Source Entity Count
- 1
- Preferred Name
- 3-hydroxy-2-oxo-3-fridelen-20alpha-carboxylic acid
- Name En
- Pubchem Id
- 5318307
- Smiles Canonical
- C1(=O)C([H])([H])[C@@]([H])([C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@](C([H])([H])[H])(C(=O)O[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H] )C3([H])[H])[C@]34C([H])([H])[H])[C@@]4([H])C([H])([H])C5([H])[H])[C@@]5(C([H])([H])[H])C(C([H])([H])[H])=C1O[H]
- Molecular Formula
- C30H46O4
- Molecular Weight
- 470.6940
- Inchikey
- GAECCODNECFMOD-YXMPAGAQSA-N
- Inchi
- InChI=1S/C30H46O4/c1-18-23(32)19(31)16-21-27(18,4)9-8-20-28(21,5)13-15-30(7)22-17-26(3,24(33)34)11-10-25(22,2)12-14-29(20,30)6/h20-22,32H,8-17H2,1-7H3,(H,33,34)/t20?,21?,22?,25-,26-,27-,28-,29-,30+/m1/s1
- Isomeric Smiles
- CC1=C(C(=O)CC2[C@@]1(CCC3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5(C4C[C@](CC5)(C)C(=O)O)C)C)C)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 7.3275
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Hydroxy-2-oxo-3-fridelen-20alpha-carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-hydroxy-2-oxo-3-fridelen-20alpha-carboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-hydroxy-2-oxo-3-fridelen-20alpha-carboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
雷公藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LEI GONG TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Threewingnut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
雷公藤LEI GONG TENGCommon Threewingnut
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008644
Npass
NPC259015
Tcmid
31246
Pub Chem
5318307
Tcmbank
TCMBANKIN029062
Itcmdb Generated
ITX-INGREDIENT-95610ADE0866
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O4/c1-18-23(32)19(31)16-21-27(18,4)9-8-20-28(21,5)13-15-30(7)22-17-26(3,24(33)34)11-10-25(22,2)12-14-29(20,30)6/h20-22,32H,8-17H2,1-7H3,(H,33,34)/t20?,21?,22?,25-,26-,27-,28-,29-,30+/m1/s1
Mol Wt
470.6940000000002
Smiles
C1(=O)C([H])([H])[C@@]([H])([C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@](C([H])([H])[H])(C(=O)O[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H]
)C3([H])[H])[C@]34C([H])([H])[H])[C@@]4([H])C([H])([H])C5([H])[H])[C@@]5(C([H])([H])[H])C(C([H])([H])[H])=C1O[H]
Mol Log P
7.327500000000008
In Ch Ikey
GAECCODNECFMOD-YXMPAGAQSA-N
Tcm Name
雷公藤
Tcm Name2
LEI GONG TENG
Mol2 Path
/TCM_database/2003_3d_all/4138.mol2
Reference
670
Num Hdonors
2
Tcm Name En
Common Threewingnut
Drug Likeness
0.421
Num Hacceptors
3
Isomeric Smiles
CC1=C(C(=O)CC2[C@@]1(CCC3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5(C4C[C@](CC5)(C)C(=O)O)C)C)C)C)C)O
Canonical Smiles
CC1=C(C(=O)CC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)C)O
Molecular Formula
C30H46O4
Molecular Formula
C30H46O4
Num Rotatable Bonds
1