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
- 21174
- Core Entity Id
- 26721
- Source Entity Count
- 1
- Preferred Name
- Hellebortin a
- Name En
- Pubchem Id
- 10582685
- Smiles Canonical
- CC12CCC3C(C1(CC(C2C4=COC(=O)C=C4)O)O)CCC5(C3(CCC=C5)O)OC6C(C(C(C(O6)CO)O)O)O
- Molecular Formula
- C29H40O11
- Molecular Weight
- 564.6280
- Inchikey
- GBDZLDHZEXKSOQ-GELNXUSPSA-N
- Inchi
- InChI=1S/C29H40O11/c1-26-10-6-16-17(29(26,37)12-18(31)21(26)15-4-5-20(32)38-14-15)7-11-27(8-2-3-9-28(16,27)36)40-25-24(35)23(34)22(33)19(13-30)39-25/h2,4-5,8,14,16-19,21-25,30-31,33-37H,3,6-7,9-13H2,1H3/t16-,17+,18-,19+,21-,22+,23-,24+,25-,26+,27+,28-,29-/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@H]3[C@H]([C@]1(C[C@@H]([C@@H]2C4=COC(=O)C=C4)O)O)CC[C@]5([C@@]3(CCC=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.3182
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hellebortin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hellebortin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
hellebortin a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028975
Npass
NPC309051
Tcmid
9325
Pub Chem
10582685
Tcmbank
TCMBANKIN048821
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H40O11/c1-26-10-6-16-17(29(26,37)12-18(31)21(26)15-4-5-20(32)38-14-15)7-11-27(8-2-3-9-28(16,27)36)40-25-24(35)23(34)22(33)19(13-30)39-25/h2,4-5,8,14,16-19,21-25,30-31,33-37H,3,6-7,9-13H2,1H3/t16-,17+,18-,19+,21-,22+,23-,24+,25-,26+,27+,28-,29-/m0/s1
Mol Wt
564.6280000000006
Smiles
CC12CCC3C(C1(CC(C2C4=COC(=O)C=C4)O)O)CCC5(C3(CCC=C5)O)OC6C(C(C(C(O6)CO)O)O)O
Mol Log P
-0.3181999999999996
In Ch Ikey
GBDZLDHZEXKSOQ-GELNXUSPSA-N
Mol2 Path
/TCM_database/2007_3d_all/09326.mol2
Reference
5142
Num Hdonors
7
Drug Likeness
0.187
Num Hacceptors
11
Isomeric Smiles
C[C@]12CC[C@H]3[C@H]([C@]1(C[C@@H]([C@@H]2C4=COC(=O)C=C4)O)O)CC[C@]5([C@@]3(CCC=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Canonical Smiles
CC12CCC3C(C1(CC(C2C4=COC(=O)C=C4)O)O)CCC5(C3(CCC=C5)O)OC6C(C(C(C(O6)CO)O)O)O
Molecular Weight
564.6 g/mol
Molecular Formula
C29H40O11
Molecular Formula
C29H40O11
Num Rotatable Bonds
4