Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30614
- Core Entity Id
- 37210
- Source Entity Count
- 1
- Preferred Name
- Preracemosol b
- Name En
- Pubchem Id
- 10336498
- Smiles Canonical
- CC1=C(C=C(C2=C1OC(C=C2)(C)C)CCC3=C(C(=CC=C3)O)O)O
- Molecular Formula
- C20H22O4
- Molecular Weight
- 326.3920
- Inchikey
- ODXGHQDOVZIDQZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H22O4/c1-12-17(22)11-14(15-9-10-20(2,3)24-19(12)15)8-7-13-5-4-6-16(21)18(13)23/h4-6,9-11,21-23H,7-8H2,1-3H3
- Isomeric Smiles
- CC1=C(C=C(C2=C1OC(C=C2)(C)C)CCC3=C(C(=CC=C3)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.0812
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Preracemosol B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Preracemosol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Preracemosol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
马拉巴羊蹄甲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA LA BA YANG TI JIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Malaba Bauhinia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-(2-(7-hydroxy-2,2,8-trimethylchromen-5-yl)ethyl)benzene-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[2-(7-hydroxy-2,2,8-trimethylchromen-5-yl)ethyl]benzene-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
326605-14-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
326605-14-5
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
马拉巴羊蹄甲MA LA BA YANG TI JIAMalaba Bauhinia*3-(2-(7-hydroxy-2,2,8-trimethylchromen-5-yl)ethyl)benzene-1,2-diol3-[2-(7-hydroxy-2,2,8-trimethylchromen-5-yl)ethyl]benzene-1,2-diol326605-14-5
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040718
Npass
NPC49365
Tcmid
17833
Pub Chem
10336498
Tcmbank
TCMBANKIN044972
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22O4/c1-12-17(22)11-14(15-9-10-20(2,3)24-19(12)15)8-7-13-5-4-6-16(21)18(13)23/h4-6,9-11,21-23H,7-8H2,1-3H3
Mol Wt
326.392
Mol Log P
4.081220000000005
In Ch Ikey
ODXGHQDOVZIDQZ-UHFFFAOYSA-N
Tcm Name
马拉巴羊蹄甲
Tcm Name2
MA LA BA YANG TI JIA
Mol2 Path
/TCM_database/2007_3d_all/17847.mol2
Reference
5092
Num Hdonors
3
Tcm Name En
Malaba Bauhinia*
Drug Likeness
0.743
Num Hacceptors
4
Isomeric Smiles
CC1=C(C=C(C2=C1OC(C=C2)(C)C)CCC3=C(C(=CC=C3)O)O)O
Canonical Smiles
CC1=C(C=C(C2=C1OC(C=C2)(C)C)CCC3=C(C(=CC=C3)O)O)O
Herb Alias Names
3-[2-(7-hydroxy-2,2,8-trimethylchromen-5-yl)ethyl]benzene-1,2-diol3-(2-(7-hydroxy-2,2,8-trimethylchromen-5-yl)ethyl)benzene-1,2-diol326605-14-5
Molecular Weight
326.4 g/mol
Molecular Formula
C20H22O4
Num Rotatable Bonds
3