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
- 11912
- Core Entity Id
- 16406
- Source Entity Count
- 1
- Preferred Name
- Az ii
- Name En
- Pubchem Id
- 131751576
- Smiles Canonical
- CC1=C(C(=O)CC(O1)OC2CC(CC3C2(CCC4(C3=CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)C(=O)O)O)O)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)C)(C)C)O
- Molecular Formula
- C54H82O23
- Molecular Weight
- 1099.2270
- Inchikey
- XIOUCIKZATWNIJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C54H82O23/c1-22-32(58)25(57)17-31(70-22)72-30-19-49(2,3)18-24-23-9-10-28-51(5)13-12-29(52(6,21-56)27(51)11-14-54(28,8)53(23,7)16-15-50(24,30)4)73-47-42(37(63)35(61)40(74-47)44(66)67)77-48-43(38(64)36(62)41(75-48)45(68)69)76-46-39(65)34(60)33(59)26(20-55)71-46/h9,24,26-31,33-43,46-48,55-56,58-65H,10-21H2,1-8H3,(H,66,67)(H,68,69)
- Isomeric Smiles
- CC1=C(C(=O)CC(O1)OC2CC(CC3C2(CCC4(C3=CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)C(=O)O)O)O)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)C)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 0.8986
- Num H Donors
- 12
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Az II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Az ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Az ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
az ii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
AzII
Role
alias
Source
itcmdb_public
Preferred
No
Name
AzII
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AzII
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017454
Tcmid
2058
Pub Chem
131751576
Tcmbank
TCMBANKIN044962
Etcm Ingredient
Az II
Itcmdb Generated
ITX-INGREDIENT-58D19C6B92E9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C54H82O23/c1-22-32(58)25(57)17-31(70-22)72-30-19-49(2,3)18-24-23-9-10-28-51(5)13-12-29(52(6,21-56)27(51)11-14-54(28,8)53(23,7)16-15-50(24,30)4)73-47-42(37(63)35(61)40(74-47)44(66)67)77-48-43(38(64)36(62)41(75-48)45(68)69)76-46-39(65)34(60)33(59)26(20-55)71-46/h9,24,26-31,33-43,46-48,55-56,58-65H,10-21H2,1-8H3,(H,66,67)(H,68,69)
Mol Wt
1099.227000000001
Smiles
CC1=C(C(=O)CC(O1)OC2CC(CC3C2(CCC4(C3=CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)C(=O)O)O)O)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)C)(C)C)O
Mol Log P
0.8986000000000094
In Ch Ikey
XIOUCIKZATWNIJ-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/02058.mol2
Reference
2337
Num Hdonors
12
Drug Likeness
0.095
Num Hacceptors
21
Isomeric Smiles
CC1=C(C(=O)CC(O1)OC2CC(CC3C2(CCC4(C3=CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)C(=O)O)O)O)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)C)(C)C)O
Canonical Smiles
CC1=C(C(=O)CC(O1)OC2CC(CC3C2(CCC4(C3=CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)C(=O)O)O)O)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)C)(C)C)O
Herb Alias Names
AzII
Molecular Weight
1098.520
Molecular Weight
1099.2 g/mol
Molecular Formula
C54H82O23
Molecular Formula
C54H82O23
Molecular Formula
C54H82O23
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.060
Quantitative Estimate Of Drug Likeness（Qed）
0.070