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
- 11913
- Core Entity Id
- 16407
- Source Entity Count
- 1
- Preferred Name
- Az iii
- Name En
- Pubchem Id
- 131751577
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC9CC(=O)C(=C(O9)C)O)(C)C)C)C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O)O
- Molecular Formula
- C54H82O22
- Molecular Weight
- 1083.2280
- Inchikey
- MISLOXVLNGPFID-UHFFFAOYSA-N
- Inchi
- InChI=1S/C54H82O22/c1-22-32(57)26(56)18-31(69-22)71-30-20-49(3,4)19-25-24-10-11-28-51(6)14-13-29(52(7,21-55)27(51)12-15-54(28,9)53(24,8)17-16-50(25,30)5)72-47-42(37(62)35(60)40(73-47)44(65)66)76-48-43(38(63)36(61)41(74-48)45(67)68)75-46-39(64)34(59)33(58)23(2)70-46/h10,23,25,27-31,33-43,46-48,55,57-64H,11-21H2,1-9H3,(H,65,66)(H,67,68)
- Isomeric Smiles
- CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC9CC(=O)C(=C(O9)C)O)(C)C)C)C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.9262
- Num H Donors
- 11
- Num H Acceptors
- 20
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Az III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Az iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Az iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
az iii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
AzIII
Role
alias
Source
itcmdb_public
Preferred
No
Name
AzIII
Role
alias
Source
HERB_v2
Preferred
No
Name
Soyasapogenol B base + O-HexA-HexA-dHex, O-C6H7O3(DDMP)
Role
alias
Source
HERB_v2
Preferred
No
Name
Soyasapogenol B base + O-HexA-HexA-dHex, O-C6H7O3(DDMP)
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AzIIISoyasapogenol B base + O-HexA-HexA-dHex, O-C6H7O3(DDMP)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017455
Tcmid
2059
Pub Chem
131751577
Tcmbank
TCMBANKIN036939
Etcm Ingredient
Az III
Itcmdb Generated
ITX-INGREDIENT-7F2D16AA1F43
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C54H82O22/c1-22-32(57)26(56)18-31(69-22)71-30-20-49(3,4)19-25-24-10-11-28-51(6)14-13-29(52(7,21-55)27(51)12-15-54(28,9)53(24,8)17-16-50(25,30)5)72-47-42(37(62)35(60)40(73-47)44(65)66)76-48-43(38(63)36(61)41(74-48)45(67)68)75-46-39(64)34(59)33(58)23(2)70-46/h10,23,25,27-31,33-43,46-48,55,57-64H,11-21H2,1-9H3,(H,65,66)(H,67,68)
Mol Wt
1083.228
Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC9CC(=O)C(=C(O9)C)O)(C)C)C)C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O)O
Mol Log P
1.926200000000007
In Ch Ikey
MISLOXVLNGPFID-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/02059.mol2
Reference
2337
Num Hdonors
11
Drug Likeness
0.104
Num Hacceptors
20
Isomeric Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC9CC(=O)C(=C(O9)C)O)(C)C)C)C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC9CC(=O)C(=C(O9)C)O)(C)C)C)C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O)O
Herb Alias Names
AzIIISoyasapogenol B base + O-HexA-HexA-dHex, O-C6H7O3(DDMP)
Molecular Weight
1082.530
Molecular Weight
1083.2 g/mol
Molecular Formula
C54H82O22
Molecular Formula
C54H82O22
Molecular Formula
C54H82O22
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.584
Quantitative Estimate Of Drug Likeness（Qed）
0.079