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: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31592
- Core Entity Id
- 38302
- Source Entity Count
- 1
- Preferred Name
- (r)-(-)-agrimol b
- Name En
- Pubchem Id
- 122173256
- Smiles Canonical
- c1(OC([H])([H])[H])c(C([H])([H])[H])c(O[H])c(C([H])([H])c2c(O[H])c(C([H])([H])c3c(O[H])c(C(C([H])([H])C([H])([H])C([H])([H])[H])=O)c(OC([H])([H])[H])c(C([H])([H])[H])c3O[H])c(O[H])c(C(=O)[C@]([H])(C([ H])([H])[H])C([H])([H])C([H])([H])[H])c2O[H])c(O[H])c1C(=O)C([H])([H])C([H])([H])C([H])([H])[H]
- Molecular Formula
- C37H46O12
- Molecular Weight
- 682.7630
- Inchikey
- BVLHMPZMQVWDGX-MRXNPFEDSA-N
- Inchi
- InChI=1S/C37H46O12/c1-9-12-23(38)25-32(44)19(29(41)17(5)36(25)48-7)14-21-31(43)22(35(47)27(34(21)46)28(40)16(4)11-3)15-20-30(42)18(6)37(49-8)26(33(20)45)24(39)13-10-2/h16,41-47H,9-15H2,1-8H3/t16-/m1/s1
- Isomeric Smiles
- CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)[C@H](C)CC)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O)O)C)OC
- Cas Id
- Ob Score
- Mol Logp
- 6.6358
- Num H Donors
- 7
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(R)-(-)-Agrimol B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(R)-(-)-Agrimol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(R)-(–)-Agrimol B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(r)-(-)-agrimol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(r)-(-)-agrimol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
仙鹤草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAN HE CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Argimonia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(R)-(–)-Agrimol B仙鹤草XIAN HE CAOJapanese Argimonia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041905
Tcmid
25926753
Sym Map
SMIT14187SMIT19001
Pub Chem
122173256
Tcmbank
TCMBANKIN028805
Etcm Ingredient
(R)-(-)-Agrimol B
Itcmdb Generated
ITX-INGREDIENT-7BAEA7BB0811ITX-INGREDIENT-8FCA0AEFC406
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C37H46O12/c1-9-12-23(38)25-32(44)19(29(41)17(5)36(25)48-7)14-21-31(43)22(35(47)27(34(21)46)28(40)16(4)11-3)15-20-30(42)18(6)37(49-8)26(33(20)45)24(39)13-10-2/h16,41-47H,9-15H2,1-8H3/t16-/m1/s1
Mol Wt
682.7630000000003
Smiles
c1(OC([H])([H])[H])c(C([H])([H])[H])c(O[H])c(C([H])([H])c2c(O[H])c(C([H])([H])c3c(O[H])c(C(C([H])([H])C([H])([H])C([H])([H])[H])=O)c(OC([H])([H])[H])c(C([H])([H])[H])c3O[H])c(O[H])c(C(=O)[C@]([H])(C([
H])([H])[H])C([H])([H])C([H])([H])[H])c2O[H])c(O[H])c1C(=O)C([H])([H])C([H])([H])C([H])([H])[H]
Mol Log P
6.635840000000012
Version
v1,v2
In Ch Ikey
BVLHMPZMQVWDGX-MRXNPFEDSA-N
Suppress
0
Tcm Name
仙鹤草
Tcm Name2
XIAN HE CAO
Mol2 Path
/TCM_database/2003_3d_all/225.mol2
Reference
129
Num Hdonors
7
Tcm Name En
Japanese Argimonia
Drug Likeness
0.084
Num Hacceptors
12
Isomeric Smiles
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)[C@H](C)CC)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O)O)C)OC
Canonical Smiles
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)C(C)CC)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O)O)C)OC
Molecular Weight
682.300
Molecule Formula
C37H46O12
Molecular Formula
C37H46O12
Molecular Formula
C37H46O12
Molecular Formula
C37H46O12
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.050
Quantitative Estimate Of Drug Likeness（Qed）
0.084