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
- 37685
- Core Entity Id
- 57842
- Source Entity Count
- 1
- Preferred Name
- 11beta-hydroxyleukodin 11-o-beta-glucopyranoside
- Name En
- Pubchem Id
- 253325
- Smiles Canonical
- CC12CCC(=O)C=C1C(CC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O
- Molecular Formula
- C21H30O6
- Molecular Weight
- 378.4650
- Inchikey
- GNFTWPCIRXSCQF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3
- Isomeric Smiles
- CC12CCC(=O)C=C1C(CC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.7524
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
11beta-hydroxyleukodin 11-o-beta-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
11beta-hydroxyleukodin 11-o-beta-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6,11,17,21-Tetrahydroxypregn-4-ene-3,20-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
6,11,17,21-Tetrahydroxypregn-4-ene-3,20-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-hydroxycortisol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-hydroxycortisol
Role
alias
Source
HERB_v2
Preferred
No
Name
6Alpha,11beta,17alpha,21-tetrahydroxypregn-4-ene-3,20-doine
Role
alias
Source
HERB_v2
Preferred
No
Name
6Alpha,11beta,17alpha,21-tetrahydroxypregn-4-ene-3,20-doine
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00967467
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00967467
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCIOpen2_008555
Role
alias
Source
HERB_v2
Preferred
No
Name
NCIOpen2_008555
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCIOpen2_008832
Role
alias
Source
HERB_v2
Preferred
No
Name
NCIOpen2_008832
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00116166
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00116166
Role
alias
Source
itcmdb_public
Preferred
No
Name
11β-hydroxyleukodin 11-o-β-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
6,11,17,21-Tetrahydroxypregn-4-ene-3,20-dione6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one6-hydroxycortisol6Alpha,11beta,17alpha,21-tetrahydroxypregn-4-ene-3,20-doineDTXSID00967467NCIOpen2_008555NCIOpen2_008832NS0011616611β-hydroxyleukodin 11-o-β-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000369
Tcmid
10318
Pub Chem
253325
Tcmbank
TCMBANKIN047600
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3
Mol Wt
378.4650000000001
Smiles
CC12CCC(=O)C=C1C(CC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O
Mol Log P
0.7523999999999997
In Ch Ikey
GNFTWPCIRXSCQF-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/10319.mol2
Reference
5357
Num Hdonors
4
Drug Likeness
0.564
Num Hacceptors
6
Isomeric Smiles
CC12CCC(=O)C=C1C(CC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O
Canonical Smiles
CC12CCC(=O)C=C1C(CC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O
Herb Alias Names
6,11,17,21-Tetrahydroxypregn-4-ene-3,20-dione6-hydroxycortisolNCIOpen2_008555NCIOpen2_008832DTXSID009674676,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-oneNS001161666Alpha,11beta,17alpha,21-tetrahydroxypregn-4-ene-3,20-doine
Molecular Formula
C21H30O6
Molecular Formula
C21H30O6
Num Rotatable Bonds
2