Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9393
- Core Entity Id
- 13607
- Source Entity Count
- 1
- Preferred Name
- Acerogenin a
- Name En
- Pubchem Id
- 12000158
- Smiles Canonical
- C1CCC2=CC(=C(C=C2)O)OC3=CC=C(CCC(C1)O)C=C3
- Molecular Formula
- C19H22O3
- Molecular Weight
- 298.3820
- Inchikey
- JHRMYLCWJWLUQL-MRXNPFEDSA-N
- Inchi
- InChI=1S/C19H22O3/c20-16-4-2-1-3-15-8-12-18(21)19(13-15)22-17-10-6-14(5-9-16)7-11-17/h6-8,10-13,16,20-21H,1-5,9H2/t16-/m1/s1
- Isomeric Smiles
- C1CCC2=CC(=C(C=C2)O)OC3=CC=C(CC[C@@H](C1)O)C=C3
- Cas Id
- Ob Score
- Mol Logp
- 4.2044
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acerogenin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Acerogenin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acerogenin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acerogenin a
Role
preferred
Source
HERB_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
Name
(12R)-2-Oxatricyclo[13.2.2.13,7]eicosa-3,5,7(20),15,17,18-hexaene-4,12-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(12R)-2-Oxatricyclo[13.2.2.13,7]eicosa-3,5,7(20),15,17,18-hexaene-4,12-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(12R)-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-4,12-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(12R)-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-4,12-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
60503-28-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
60503-28-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL516665
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL516665
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801143415
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801143415
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10048511
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10048511
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
毛果槭MAO GUO QINikoo Maple(12R)-2-Oxatricyclo[13.2.2.13,7]eicosa-3,5,7(20),15,17,18-hexaene-4,12-diol(12R)-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-4,12-diol60503-28-8CHEMBL516665DTXSID801143415SCHEMBL10048511
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014376
Npass
NPC290451
Tcmid
97
Pub Chem
12000158
Tcmbank
TCMBANKIN041078
Etcm Ingredient
Acerogenin A
Itcmdb Generated
ITX-INGREDIENT-FFD75CE0AE04
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H22O3/c20-16-4-2-1-3-15-8-12-18(21)19(13-15)22-17-10-6-14(5-9-16)7-11-17/h6-8,10-13,16,20-21H,1-5,9H2/t16-/m1/s1
Mol Wt
298.3819999999999
Mol Log P
4.204400000000003
In Ch Ikey
JHRMYLCWJWLUQL-MRXNPFEDSA-N
Tcm Name
毛果槭
Tcm Name2
MAO GUO QI
Mol2 Path
/TCM_database/2007_3d_all/00097.mol2
Reference
4304
Num Hdonors
2
Tcm Name En
Nikoo Maple
Drug Likeness
0.766
Num Hacceptors
3
Isomeric Smiles
C1CCC2=CC(=C(C=C2)O)OC3=CC=C(CC[C@@H](C1)O)C=C3
Canonical Smiles
C1CCC2=CC(=C(C=C2)O)OC3=CC=C(CCC(C1)O)C=C3
Herb Alias Names
60503-28-8CHEMBL516665SCHEMBL10048511DTXSID801143415(12R)-2-Oxatricyclo[13.2.2.13,7]eicosa-3,5,7(20),15,17,18-hexaene-4,12-diol(12R)-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-4,12-diol
Molecular Weight
298.160
Molecular Weight
298.4 g/mol
Molecular Formula
C19H22O3
Molecular Formula
C19H22O3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.912
Quantitative Estimate Of Drug Likeness（Qed）
0.766