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
- 9398
- Core Entity Id
- 13613
- Source Entity Count
- 1
- Preferred Name
- Aceroketoside
- Name En
- Pubchem Id
- 101215331
- Smiles Canonical
- C1CCC2=CC(=C(C=C2)O)OC3=CC=C(CCC(C1)OC4C(C(=O)C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)C=C3
- Molecular Formula
- C30H38O12
- Molecular Weight
- 590.6220
- Inchikey
- CMJPNYIQFRFOER-QYNXVBASSA-N
- Inchi
- InChI=1S/C30H38O12/c31-15-30(37)16-39-29(27(30)36)38-14-23-24(33)25(34)26(35)28(42-23)41-19-4-2-1-3-18-8-12-21(32)22(13-18)40-20-10-6-17(5-9-19)7-11-20/h6-8,10-13,19,23-24,26-29,31-33,35-37H,1-5,9,14-16H2/t19-,23-,24-,26+,27-,28-,29-,30-/m0/s1
- Isomeric Smiles
- C1CCC2=CC(=C(C=C2)O)OC3=CC=C(CC[C@H](C1)O[C@@H]4[C@@H](C(=O)[C@H]([C@@H](O4)CO[C@@H]5[C@@H]([C@@](CO5)(CO)O)O)O)O)C=C3
- Cas Id
- Ob Score
- Mol Logp
- 0.7017
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aceroketoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aceroketoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aceroketoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aceroketoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
毛果槭
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO GUO QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nikoo Maple
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
毛果槭MAO GUO QINikoo Maple
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014381
Npass
NPC256959
Tcmid
102
Pub Chem
101215331
Tcmbank
TCMBANKIN050013
Etcm Ingredient
Aceroketoside
Itcmdb Generated
ITX-INGREDIENT-D186AD491901
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H38O12/c31-15-30(37)16-39-29(27(30)36)38-14-23-24(33)25(34)26(35)28(42-23)41-19-4-2-1-3-18-8-12-21(32)22(13-18)40-20-10-6-17(5-9-19)7-11-20/h6-8,10-13,19,23-24,26-29,31-33,35-37H,1-5,9,14-16H2/t19-,23-,24-,26+,27-,28-,29-,30-/m0/s1
Mol Wt
590.6220000000005
Mol Log P
0.7016999999999993
In Ch Ikey
CMJPNYIQFRFOER-QYNXVBASSA-N
Tcm Name
毛果槭
Tcm Name2
MAO GUO QI
Mol2 Path
/TCM_database/2007_3d_all/00102.mol2
Reference
4304
Num Hdonors
6
Tcm Name En
Nikoo Maple
Drug Likeness
0.277
Num Hacceptors
12
Isomeric Smiles
C1CCC2=CC(=C(C=C2)O)OC3=CC=C(CC[C@H](C1)O[C@@H]4[C@@H](C(=O)[C@H]([C@@H](O4)CO[C@@H]5[C@@H]([C@@](CO5)(CO)O)O)O)O)C=C3
Canonical Smiles
C1CCC2=CC(=C(C=C2)O)OC3=CC=C(CCC(C1)OC4C(C(=O)C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)C=C3
Molecular Weight
590.240
Molecular Weight
590.6 g/mol
Molecular Formula
C30H38O12
Molecular Formula
C30H38O12
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.936
Quantitative Estimate Of Drug Likeness（Qed）
0.277