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
- 9394
- Core Entity Id
- 13608
- Source Entity Count
- 1
- Preferred Name
- Acerogenin b
- Name En
- Acerogenin B
- Pubchem Id
- 10913542
- Smiles Canonical
- C1CCC2=CC=C(C=C2)OC3=C(C=CC(=C3)CCC(C1)O)O
- Molecular Formula
- C19H22O3
- Molecular Weight
- 298.3820
- Inchikey
- BDTAPCJUUZRFKY-INIZCTEOSA-N
- Inchi
- InChI=1S/C19H22O3/c20-16-4-2-1-3-14-6-10-17(11-7-14)22-19-13-15(5-9-16)8-12-18(19)21/h6-8,10-13,16,20-21H,1-5,9H2/t16-/m0/s1
- Isomeric Smiles
- C1CCC2=CC=C(C=C2)OC3=C(C=CC(=C3)CC[C@H](C1)O)O
- 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 B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acerogenin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Acerogenin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acerogenin b
Role
preferred
Source
itcmdb_public
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
(10S)-2-oxatricyclo(13.2.2.13,7)icosa-1(17),3,5,7(20),15,18-hexaene-4,10-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(10S)-2-oxatricyclo(13.2.2.13,7)icosa-1(17),3,5,7(20),15,18-hexaene-4,10-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL462920
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL462920
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
毛果槭MAO GUO QINikoo Maple(10S)-2-oxatricyclo(13.2.2.13,7)icosa-1(17),3,5,7(20),15,18-hexaene-4,10-diolCHEMBL462920
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014377
Npass
NPC127389
Tcmid
98
Pub Chem
10913542
Tcmbank
TCMBANKIN050249
Etcm Ingredient
Acerogenin B
Itcmdb Generated
ITX-INGREDIENT-66382DD4FED2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H22O3/c20-16-4-2-1-3-14-6-10-17(11-7-14)22-19-13-15(5-9-16)8-12-18(19)21/h6-8,10-13,16,20-21H,1-5,9H2/t16-/m0/s1
Mol Wt
298.382
Mol Log P
4.204400000000005
In Ch Ikey
BDTAPCJUUZRFKY-INIZCTEOSA-N
Tcm Name
毛果槭
Tcm Name2
MAO GUO QI
Mol2 Path
/TCM_database/2007_3d_all/00098.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)OC3=C(C=CC(=C3)CC[C@H](C1)O)O
Canonical Smiles
C1CCC2=CC=C(C=C2)OC3=C(C=CC(=C3)CCC(C1)O)O
Herb Alias Names
(10S)-2-oxatricyclo(13.2.2.13,7)icosa-1(17),3,5,7(20),15,18-hexaene-4,10-diol(10S)-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-4,10-diolCHEMBL462920
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