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
- 12846
- Core Entity Id
- 17449
- Source Entity Count
- 1
- Preferred Name
- Blestriarene a
- Name En
- Pubchem Id
- 11317652
- Smiles Canonical
- COC1=C2C(=C(C(=C1)O)C3=C4CCC5=C(C4=C(C=C3O)OC)C=CC(=C5)O)CCC6=C2C=CC(=C6)O
- Molecular Formula
- C30H26O6
- Molecular Weight
- 482.5320
- Inchikey
- OZZPAAPLZANUHM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H26O6/c1-35-25-13-23(33)29(21-7-3-15-11-17(31)5-9-19(15)27(21)25)30-22-8-4-16-12-18(32)6-10-20(16)28(22)26(36-2)14-24(30)34/h5-6,9-14,31-34H,3-4,7-8H2,1-2H3
- Isomeric Smiles
- COC1=C2C(=C(C(=C1)O)C3=C4CCC5=C(C4=C(C=C3O)OC)C=CC(=C5)O)CCC6=C2C=CC(=C6)O
- Cas Id
- 126721-53-7
- Ob Score
- 23.0060
- Mol Logp
- 5.7244
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Blestriarene A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Blestriarene A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Blestriarene A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Blestriarene a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Blestriarene a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
白芨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Bletilla
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
126721-53-7
Role
alias
Source
HERB_v2
Preferred
No
Name
126721-53-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4'-Dimethoxy-9,9',10,10'-tetrahydro-[1,1'-biphenanthrene]-2,2',7,7'-tetraol
Role
alias
Source
HERB_v2
Preferred
No
Name
4,4'-Dimethoxy-9,9',10,10'-tetrahydro-[1,1'-biphenanthrene]-2,2',7,7'-tetraol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL564527
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL564527
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0996484
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0996484
Role
alias
Source
itcmdb_public
Preferred
No
Name
D85192
Role
alias
Source
itcmdb_public
Preferred
No
Name
D85192
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N10821A
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N10821A
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1973641
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1973641
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白芨BAI JICommon Bletilla126721-53-74,4'-Dimethoxy-9,9',10,10'-tetrahydro-[1,1'-biphenanthrene]-2,2',7,7'-tetraolCHEMBL564527CS-0996484D85192HY-N10821ASCHEMBL1973641
Cross References
Trusted external identifiers retained for this final record.
Cas
126721-53-7
Herb
HBIN018660
Npass
NPC258780
Tcmid
2508
Tcmsp
MOL005774
Sym Map
SMIT07486SMIT22653
Tcm Id
6167
Pub Chem
11317652
Tcmbank
TCMBANKIN040569
Etcm Ingredient
Blestriarene A
Itcmdb Generated
ITX-INGREDIENT-149BF2F6F793ITX-INGREDIENT-7152ABAD685E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H26O6/c1-35-25-13-23(33)29(21-7-3-15-11-17(31)5-9-19(15)27(21)25)30-22-8-4-16-12-18(32)6-10-20(16)28(22)26(36-2)14-24(30)34/h5-6,9-14,31-34H,3-4,7-8H2,1-2H3
Mol Wt
482.5320000000002
Cas Id
126721-53-7
Mol Log P
5.724400000000007
Version
v2
In Ch Ikey
OZZPAAPLZANUHM-UHFFFAOYSA-N
Ob Score
23.006
Suppress
0
Tcm Name
白芨
Tcm Name2
BAI JI
Mol2 Path
/TCM_database/2007_3d_all/02508.mol2
Reference
660, 5022
Num Hdonors
4
Tcm Name En
Common Bletilla
Drug Likeness
0.298
Num Hacceptors
6
Isomeric Smiles
COC1=C2C(=C(C(=C1)O)C3=C4CCC5=C(C4=C(C=C3O)OC)C=CC(=C5)O)CCC6=C2C=CC(=C6)O
Canonical Smiles
COC1=C2C(=C(C(=C1)O)C3=C4CCC5=C(C4=C(C=C3O)OC)C=CC(=C5)O)CCC6=C2C=CC(=C6)O
Herb Alias Names
126721-53-7CHEMBL564527SCHEMBL1973641HY-N10821ACS-0996484D851924,4'-Dimethoxy-9,9',10,10'-tetrahydro-[1,1'-biphenanthrene]-2,2',7,7'-tetraol
Molecular Weight
482.170
Molecular Weight
482.52
Molecular Formula
C30H26O6
Molecular Formula
C30H26O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.900
Quantitative Estimate Of Drug Likeness（Qed）
0.298