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
- 16285
- Core Entity Id
- 21270
- Source Entity Count
- 1
- Preferred Name
- Davidiol c
- Name En
- Pubchem Id
- 102460760
- Smiles Canonical
- C1=CC(=CC=C1C2C(C3=C(O2)C=C4C5C(OC6=CC(=CC(=C56)C7C(OC8=CC(=CC(=C78)C9C4=C3OC9C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O
- Molecular Formula
- C56H40O12
- Molecular Weight
- 904.9240
- Inchikey
- RKUIZKULTFDMTQ-ICVRABEESA-N
- Inchi
- InChI=1S/C56H40O12/c57-30-9-1-25(2-10-30)52-44(29-17-34(61)19-35(62)18-29)51-43(67-52)24-40-48-45-38(20-36(63)22-41(45)66-54(48)27-5-13-32(59)14-6-27)47-46-39(49-50(40)56(51)68-55(49)28-7-15-33(60)16-8-28)21-37(64)23-42(46)65-53(47)26-3-11-31(58)12-4-26/h1-24,44,47-49,52-55,57-64H/t44-,47-,48-,49-,52+,53-,54+,55+/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1[C@H]2[C@@H](C3=C(O2)C=C4[C@H]5[C@@H](OC6=CC(=CC(=C56)[C@H]7[C@H](OC8=CC(=CC(=C78)[C@@H]9C4=C3O[C@H]9C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 10.7072
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.0810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Davidiol C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Davidiol c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Davidiol c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
白刺花更
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI CI HUA GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Vetchleaf Sophora Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白刺花更BAI CI HUA GENVetchleaf Sophora Root
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022806
Npass
NPC178725
Tcmid
4696
Pub Chem
102460760
Tcmbank
TCMBANKIN044279
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C56H40O12/c57-30-9-1-25(2-10-30)52-44(29-17-34(61)19-35(62)18-29)51-43(67-52)24-40-48-45-38(20-36(63)22-41(45)66-54(48)27-5-13-32(59)14-6-27)47-46-39(49-50(40)56(51)68-55(49)28-7-15-33(60)16-8-28)21-37(64)23-42(46)65-53(47)26-3-11-31(58)12-4-26/h1-24,44,47-49,52-55,57-64H/t44-,47-,48-,49-,52+,53-,54+,55+/m1/s1
Mol Wt
904.9240000000005
Mol Log P
10.70719999999998
In Ch Ikey
RKUIZKULTFDMTQ-ICVRABEESA-N
Tcm Name
白刺花更
Tcm Name2
BAI CI HUA GEN
Mol2 Path
/TCM_database/2007_3d_all/04697.mol2
Reference
3935
Num Hdonors
8
Tcm Name En
Vetchleaf Sophora Root
Drug Likeness
0.081
Num Hacceptors
12
Isomeric Smiles
C1=CC(=CC=C1[C@H]2[C@@H](C3=C(O2)C=C4[C@H]5[C@@H](OC6=CC(=CC(=C56)[C@H]7[C@H](OC8=CC(=CC(=C78)[C@@H]9C4=C3O[C@H]9C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O
Canonical Smiles
C1=CC(=CC=C1C2C(C3=C(O2)C=C4C5C(OC6=CC(=CC(=C56)C7C(OC8=CC(=CC(=C78)C9C4=C3OC9C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O
Molecular Weight
904.9 g/mol
Molecular Formula
C56H40O12
Num Rotatable Bonds
5