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: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11914
- Core Entity Id
- 16409
- Source Entity Count
- 1
- Preferred Name
- Az iv
- Name En
- Pubchem Id
- 101035590
- 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)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)C)(C)C)O
- Molecular Formula
- C54H84O22
- Molecular Weight
- 1085.2440
- Inchikey
- YLBMNMLHAAOXAL-WZWJYONASA-N
- Inchi
- InChI=1S/C54H84O22/c1-23-34(59)26(58)17-33(69-23)72-32-19-49(2,3)18-25-24-9-10-30-51(5)13-12-31(52(6,22-57)29(51)11-14-54(30,8)53(24,7)16-15-50(25,32)4)73-48-44(40(65)39(64)42(74-48)45(67)68)76-47-43(38(63)36(61)28(21-56)71-47)75-46-41(66)37(62)35(60)27(20-55)70-46/h9,25,27-33,35-44,46-48,55-57,59-66H,10-22H2,1-8H3,(H,67,68)/t25-,27+,28+,29+,30+,31-,32+,33?,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,46-,47-,48+,50+,51-,52+,53+,54+/m0/s1
- Isomeric Smiles
- CC1=C(C(=O)CC(O1)O[C@@H]2CC(C[C@@H]3[C@]2(CC[C@@]4(C3=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)C)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 0.8063
- 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 IV
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Az iv
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Az iv
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
az iv
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017456
Tcmid
2060
Pub Chem
101035590
Tcmbank
TCMBANKIN037381
Etcm Ingredient
Az IV
Itcmdb Generated
ITX-INGREDIENT-893044F21732
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C54H84O22/c1-23-34(59)26(58)17-33(69-23)72-32-19-49(2,3)18-25-24-9-10-30-51(5)13-12-31(52(6,22-57)29(51)11-14-54(30,8)53(24,7)16-15-50(25,32)4)73-48-44(40(65)39(64)42(74-48)45(67)68)76-47-43(38(63)36(61)28(21-56)71-47)75-46-41(66)37(62)35(60)27(20-55)70-46/h9,25,27-33,35-44,46-48,55-57,59-66H,10-22H2,1-8H3,(H,67,68)/t25-,27+,28+,29+,30+,31-,32+,33?,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,46-,47-,48+,50+,51-,52+,53+,54+/m0/s1
Mol Wt
1085.244000000001
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)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)C)(C)C)O
Mol Log P
0.8063000000000091
In Ch Ikey
YLBMNMLHAAOXAL-WZWJYONASA-N
Mol2 Path
/TCM_database/2007_3d_all/02060.mol2
Reference
2337
Num Hdonors
12
Drug Likeness
0.095
Num Hacceptors
21
Isomeric Smiles
CC1=C(C(=O)CC(O1)O[C@@H]2CC(C[C@@H]3[C@]2(CC[C@@]4(C3=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](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)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)C)(C)C)O
Molecular Weight
1084.550
Molecular Weight
1085.2 g/mol
Molecular Formula
C54H84O22
Molecular Formula
C54H84O22
Molecular Formula
C54H84O22
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.117
Quantitative Estimate Of Drug Likeness（Qed）
0.069