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
- 3901
- Core Entity Id
- 7523
- Source Entity Count
- 1
- Preferred Name
- (3beta,12beta)-20(30)-taraxastene-3,12-diol
- Name En
- Pubchem Id
- 101434724
- Smiles Canonical
- CC1C2C3C(CC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)O)C)O
- Molecular Formula
- C30H50O2
- Molecular Weight
- 442.7280
- Inchikey
- ZUDRQVXNYKACMX-QEPYBGTRSA-N
- Inchi
- InChI=1S/C30H50O2/c1-18-9-12-27(5)15-16-30(8)25(24(27)19(18)2)20(31)17-22-28(6)13-11-23(32)26(3,4)21(28)10-14-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20-,21+,22-,23+,24-,25-,27-,28+,29-,30-/m1/s1
- Isomeric Smiles
- C[C@H]1[C@@H]2[C@H]3[C@@H](C[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 6.9956
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3beta,12beta)-20(30)-taraxastene-3,12-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3beta,12beta)-20(30)-taraxastene-3,12-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
鹅不食草;药用蒲公英;金盏花;金盏菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
E BU SHI CAO;YAO YONG PU GONG YING;YAO YONG PU GONG YING;JIN ZHAN JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Small Centipeda;Officinal Dandel ion ;Potmarigold Calendula
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
鹅不食草;药用蒲公英;金盏花;金盏菊E BU SHI CAO;YAO YONG PU GONG YING;YAO YONG PU GONG YING;JIN ZHAN JUSmall Centipeda;Officinal Dandel ion ;Potmarigold Calendula
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008004
Tcmid
42092
Pub Chem
101434724
Tcmbank
TCMBANKIN052307
Itcmdb Generated
ITX-INGREDIENT-49510D6EFD4E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H50O2/c1-18-9-12-27(5)15-16-30(8)25(24(27)19(18)2)20(31)17-22-28(6)13-11-23(32)26(3,4)21(28)10-14-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20-,21+,22-,23+,24-,25-,27-,28+,29-,30-/m1/s1
Mol Wt
442.7280000000002
Smiles
C([H])([H])([H])[C@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])(C(
[H])([H])[H])[C@@]([H])(O[H])C([H])([H])C2([H])[H])[C@]23C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]4([H])O[H])[C@]45[H])[C@]15[H]
Mol Log P
6.99560000000001
In Ch Ikey
ZUDRQVXNYKACMX-QEPYBGTRSA-N
Tcm Name
鹅不食草;药用蒲公英;金盏花;金盏菊
Tcm Name2
E BU SHI CAO;YAO YONG PU GONG YING;YAO YONG PU GONG YING;JIN ZHAN JU
Mol2 Path
/TCM_database/2003_3d_all/620.mol2
Reference
6, 660
Num Hdonors
2
Tcm Name En
Small Centipeda;Officinal Dandel ion ;Potmarigold Calendula
Drug Likeness
0.397
Num Hacceptors
2
Isomeric Smiles
C[C@H]1[C@@H]2[C@H]3[C@@H](C[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C)O
Canonical Smiles
CC1C2C3C(CC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)O)C)O
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Num Rotatable Bonds
0