Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7805
- Core Entity Id
- 11851
- Source Entity Count
- 1
- Preferred Name
- 6'''-o-acetylamurensin
- Name En
- Pubchem Id
- 11706718
- Smiles Canonical
- CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)COC(=O)C)O)O)O)C
- Molecular Formula
- C28H30O12
- Molecular Weight
- 558.5360
- Inchikey
- PUSFLQDHYYXEKU-RLEYFDEBSA-N
- Inchi
- InChI=1S/C28H30O12/c1-12(2)4-9-16-18(38-28-25(36)23(34)21(32)19(39-28)11-37-13(3)29)10-17(31)20-22(33)24(35)26(40-27(16)20)14-5-7-15(30)8-6-14/h4-8,10,19,21,23,25,28,30-32,34-36H,9,11H2,1-3H3/t19-,21-,23+,25-,28-/m1/s1
- Isomeric Smiles
- CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.8350
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6'''-O-Acetylamurensin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6'''-o-acetylamurensin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6'''-o-acetylamurensin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
日本黄柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RI BEN HUANG BAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japan Corktree*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
日本黄柏RI BEN HUANG BAIJapan Corktree*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012593
Tcmid
315
Pub Chem
11706718
Tcmbank
TCMBANKIN047355
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H30O12/c1-12(2)4-9-16-18(38-28-25(36)23(34)21(32)19(39-28)11-37-13(3)29)10-17(31)20-22(33)24(35)26(40-27(16)20)14-5-7-15(30)8-6-14/h4-8,10,19,21,23,25,28,30-32,34-36H,9,11H2,1-3H3/t19-,21-,23+,25-,28-/m1/s1
Mol Wt
558.5360000000003
Mol Log P
1.835000000000001
In Ch Ikey
PUSFLQDHYYXEKU-RLEYFDEBSA-N
Tcm Name
日本黄柏
Tcm Name2
RI BEN HUANG BAI
Mol2 Path
/TCM_database/2007_3d_all/00315.mol2
Reference
4502
Num Hdonors
6
Tcm Name En
Japan Corktree*
Drug Likeness
0.182
Num Hacceptors
12
Isomeric Smiles
CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O)C
Canonical Smiles
CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)COC(=O)C)O)O)O)C
Molecular Formula
C28H30O12
Num Rotatable Bonds
7