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
- 13024
- Core Entity Id
- 17646
- Source Entity Count
- 1
- Preferred Name
- Broussoflavonol a
- Name En
- Pubchem Id
- 21676157
- Smiles Canonical
- CC(=CCC1=C2C(=C(C3=C1OC(=C(C3=O)OC)C4=CC(=C(C=C4)O)O)O)C=CC(O2)(C)C)C
- Molecular Formula
- C26H26O7
- Molecular Weight
- 450.4870
- Inchikey
- TZNGSVFGJAHTSV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C26H26O7/c1-13(2)6-8-16-23-15(10-11-26(3,4)33-23)20(29)19-21(30)25(31-5)22(32-24(16)19)14-7-9-17(27)18(28)12-14/h6-7,9-12,27-29H,8H2,1-5H3
- Isomeric Smiles
- CC(=CCC1=C2C(=C(C3=C1OC(=C(C3=O)OC)C4=CC(=C(C=C4)O)O)O)C=CC(O2)(C)C)C
- Cas Id
- 99217-69-3
- Ob Score
- Mol Logp
- 5.2783
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Broussoflavonol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Broussoflavonol A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Broussoflavonol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Broussoflavonol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
构树白皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GOU SHU BAI PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Papermulberry Bast*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano(3,2-g)chromen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
99217-69-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
99217-69-3
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12112728
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12112728
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
构树白皮GOU SHU BAI PICommon Papermulberry Bast*8-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano(3,2-g)chromen-6-one8-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one99217-69-3LMPK12112728
Cross References
Trusted external identifiers retained for this final record.
Cas
99217-69-3
Herb
HBIN018866
Npass
NPC67910
Tcmid
2631
Tcm Id
6116
Pub Chem
21676157
Tcmbank
TCMBANKIN042489
Etcm Ingredient
Broussoflavonol A
Itcmdb Generated
ITX-INGREDIENT-37A2AF7D0410
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H26O7/c1-13(2)6-8-16-23-15(10-11-26(3,4)33-23)20(29)19-21(30)25(31-5)22(32-24(16)19)14-7-9-17(27)18(28)12-14/h6-7,9-12,27-29H,8H2,1-5H3
Mol Wt
450.4870000000001
Cas Id
99217-69-3
Mol Log P
5.278300000000006
In Ch Ikey
TZNGSVFGJAHTSV-UHFFFAOYSA-N
Tcm Name
构树白皮
Tcm Name2
GOU SHU BAI PI
Mol2 Path
/TCM_database/2007_3d_all/02631.mol2
Reference
660
Num Hdonors
3
Tcm Name En
Common Papermulberry Bast*
Drug Likeness
0.366
Num Hacceptors
7
Isomeric Smiles
CC(=CCC1=C2C(=C(C3=C1OC(=C(C3=O)OC)C4=CC(=C(C=C4)O)O)O)C=CC(O2)(C)C)C
Canonical Smiles
CC(=CCC1=C2C(=C(C3=C1OC(=C(C3=O)OC)C4=CC(=C(C=C4)O)O)O)C=CC(O2)(C)C)C
Herb Alias Names
8-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano(3,2-g)chromen-6-one8-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-oneLMPK1211272899217-69-3
Molecular Weight
450.170
Molecular Weight
450.48
Molecular Formula
C26H26O7
Molecular Formula
C26H26O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.552
Quantitative Estimate Of Drug Likeness（Qed）
0.366