Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2318
- Core Entity Id
- 5764
- Source Entity Count
- 1
- Preferred Name
- 2'-o-acetyl cerleaside a
- Name En
- Pubchem Id
- 101338813
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC45C3CCC(C4=O)(C(CC5)C6=CC(=O)OC6)C)C)OC(=O)C)OC)O
- Molecular Formula
- C32H46O9
- Molecular Weight
- 574.7110
- Inchikey
- IACWKTLZDGHUMH-YEDRZCFFSA-N
- Inchi
- InChI=1S/C32H46O9/c1-17-25(35)26(37-5)27(40-18(2)33)28(39-17)41-21-7-10-30(3)20(15-21)6-12-32-13-8-22(19-14-24(34)38-16-19)31(4,29(32)36)11-9-23(30)32/h14,17,20-23,25-28,35H,6-13,15-16H2,1-5H3/t17-,20+,21-,22+,23+,25-,26+,27-,28-,30-,31+,32-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@]45[C@@H]3CC[C@@](C4=O)([C@H](CC5)C6=CC(=O)OC6)C)C)OC(=O)C)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 3.8892
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2'-O-Acetyl cerleaside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2'-O-Acetyl cerleaside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2'-o-acetyl cerleaside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2'-o-acetyl cerleaside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
牛心茄子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NIU XIN QIE ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Cerberustree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
牛心茄子NIU XIN QIE ZICommon Cerberustree
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006174
Tcmid
349
Pub Chem
101338813
Tcmbank
TCMBANKIN046927
Etcm Ingredient
2'-O-Acetyl cerleaside A
Itcmdb Generated
ITX-INGREDIENT-0E96E5B88A85
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H46O9/c1-17-25(35)26(37-5)27(40-18(2)33)28(39-17)41-21-7-10-30(3)20(15-21)6-12-32-13-8-22(19-14-24(34)38-16-19)31(4,29(32)36)11-9-23(30)32/h14,17,20-23,25-28,35H,6-13,15-16H2,1-5H3/t17-,20+,21-,22+,23+,25-,26+,27-,28-,30-,31+,32-/m0/s1
Mol Wt
574.7110000000005
Mol Log P
3.889200000000003
In Ch Ikey
IACWKTLZDGHUMH-YEDRZCFFSA-N
Tcm Name
牛心茄子
Tcm Name2
NIU XIN QIE ZI
Mol2 Path
/TCM_database/2007_3d_all/00349.mol2
Reference
2594, 3777
Num Hdonors
1
Tcm Name En
Common Cerberustree
Drug Likeness
0.385
Num Hacceptors
9
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@]45[C@@H]3CC[C@@](C4=O)([C@H](CC5)C6=CC(=O)OC6)C)C)OC(=O)C)OC)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC45C3CCC(C4=O)(C(CC5)C6=CC(=O)OC6)C)C)OC(=O)C)OC)O
Molecular Weight
574.310
Molecular Weight
574.7 g/mol
Molecular Formula
C32H46O9
Molecular Formula
C32H46O9
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.825
Quantitative Estimate Of Drug Likeness（Qed）
0.374