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
- 38168
- Core Entity Id
- 62379
- Source Entity Count
- 1
- Preferred Name
- (12r,12''r)-diheraclenol
- Name En
- Pubchem Id
- 10008574
- Smiles Canonical
- CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)OC(C)(C)C(COC4=C5C(=CC6=C4OC=C6)C=CC(=O)O5)O
- Molecular Formula
- C32H30O11
- Molecular Weight
- 590.5810
- Inchikey
- SMHIVRATSOZCBF-SZPZYZBQSA-N
- Inchi
- InChI=1S/C32H30O11/c1-31(2,21(33)15-39-29-25-19(9-11-37-25)13-17-5-7-23(35)41-27(17)29)43-32(3,4)22(34)16-40-30-26-20(10-12-38-26)14-18-6-8-24(36)42-28(18)30/h5-14,21-22,33-34H,15-16H2,1-4H3/t21-,22+
- Isomeric Smiles
- CC(C)([C@@H](COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)OC(C)(C)[C@H](COC4=C5C(=CC6=C4OC=C6)C=CC(=O)O5)O
- Cas Id
- Ob Score
- Mol Logp
- 5.1452
- Num H Donors
- 2
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.2040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(12R,12''R)-Diheraclenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(12r,12''r)-diheraclenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(12r,12''r)-diheraclenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
白云花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI YUN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
White Cowparsnip*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白云花BAI YUN HUAWhite Cowparsnip*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000969
Tcmid
5534
Pub Chem
10008574
Tcmbank
TCMBANKIN037503
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H30O11/c1-31(2,21(33)15-39-29-25-19(9-11-37-25)13-17-5-7-23(35)41-27(17)29)43-32(3,4)22(34)16-40-30-26-20(10-12-38-26)14-18-6-8-24(36)42-28(18)30/h5-14,21-22,33-34H,15-16H2,1-4H3/t21-,22+
Mol Wt
590.5810000000005
Mol Log P
5.145200000000005
In Ch Ikey
SMHIVRATSOZCBF-SZPZYZBQSA-N
Tcm Name
白云花
Tcm Name2
BAI YUN HUA
Mol2 Path
/TCM_database/2007_3d_all/05535.mol2
Reference
4997
Num Hdonors
2
Tcm Name En
White Cowparsnip*
Drug Likeness
0.204
Num Hacceptors
11
Isomeric Smiles
CC(C)([C@@H](COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)OC(C)(C)[C@H](COC4=C5C(=CC6=C4OC=C6)C=CC(=O)O5)O
Canonical Smiles
CC(C)(C(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)OC(C)(C)C(COC4=C5C(=CC6=C4OC=C6)C=CC(=O)O5)O
Molecular Formula
C32H30O11
Num Rotatable Bonds
10