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
- 9343
- Core Entity Id
- 13552
- Source Entity Count
- 1
- Preferred Name
- Acanfolioside
- Name En
- Pubchem Id
- 637481
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)COC4C(C(C(C(O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)OC)O)OC
- Molecular Formula
- C37H46O17
- Molecular Weight
- 762.7580
- Inchikey
- ALMDXDJFNMSYBR-XWYNBPJESA-N
- Inchi
- InChI=1S/C37H46O17/c1-46-21-9-17(10-22(47-2)29(21)40)27-20(19(13-38)7-16-8-25(50-5)32(43)34(51-6)28(16)27)15-52-37-35(33(44)31(42)26(14-39)53-37)54-36(45)18-11-23(48-3)30(41)24(12-18)49-4/h8-12,19-20,26-27,31,33,35,37-44H,7,13-15H2,1-6H3/t19-,20-,26+,27+,31+,33-,35+,37+/m0/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)OC)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.4489
- Num H Donors
- 7
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.1150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acanfolioside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acanfolioside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acanfolioside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Acanfolioside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
老鼠簕
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LAO SHU LE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hollyleaf Acanthus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
老鼠簕LAO SHU LEHollyleaf Acanthus
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014322
Npass
NPC303355
Tcmid
63
Pub Chem
637481
Tcmbank
TCMBANKIN040653
Etcm Ingredient
Acanfolioside
Itcmdb Generated
ITX-INGREDIENT-86532C27905B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H46O17/c1-46-21-9-17(10-22(47-2)29(21)40)27-20(19(13-38)7-16-8-25(50-5)32(43)34(51-6)28(16)27)15-52-37-35(33(44)31(42)26(14-39)53-37)54-36(45)18-11-23(48-3)30(41)24(12-18)49-4/h8-12,19-20,26-27,31,33,35,37-44H,7,13-15H2,1-6H3/t19-,20-,26+,27+,31+,33-,35+,37+/m0/s1
Mol Wt
762.7580000000004
Mol Log P
1.448899999999999
In Ch Ikey
ALMDXDJFNMSYBR-XWYNBPJESA-N
Tcm Name
老鼠簕
Tcm Name2
LAO SHU LE
Mol2 Path
/TCM_database/2007_3d_all/00063.mol2
Reference
5135
Num Hdonors
7
Tcm Name En
Hollyleaf Acanthus
Drug Likeness
0.115
Num Hacceptors
17
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)OC)O)OC
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)CO)COC4C(C(C(C(O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)OC)O)OC
Molecular Weight
762.270
Molecular Weight
762.7 g/mol
Molecular Formula
C37H46O17
Molecular Formula
C37H46O17
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.456
Quantitative Estimate Of Drug Likeness（Qed）
0.115