Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31214
- Core Entity Id
- 37881
- Source Entity Count
- 1
- Preferred Name
- Qingyangshengenin
- Name En
- Pubchem Id
- 138114871
- Smiles Canonical
- CC(=O)C1(CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)OC(=O)C5=CC=C(C=C5)O)C)O)O
- Molecular Formula
- C28H36O8
- Molecular Weight
- 500.5880
- Inchikey
- IMRGSWAJVVVYOW-ZCARJHNXSA-N
- Inchi
- InChI=1S/C28H36O8/c1-16(29)26(33)12-13-28(35)25(26,3)22(36-23(32)17-4-6-19(30)7-5-17)15-21-24(2)10-9-20(31)14-18(24)8-11-27(21,28)34/h4-8,20-22,30-31,33-35H,9-15H2,1-3H3/t20-,21+,22+,24-,25+,26+,27-,28+/m0/s1
- Isomeric Smiles
- CC(=O)[C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)C5=CC=C(C=C5)O)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4011
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Qingyangshengenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Qingyangshengenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Qingyangshengenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Qingyangshengenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
青羊参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QING YANG SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Auricledleaf Mosquitotrap
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
84745-94-8
Role
alias
Source
HERB_v2
Preferred
No
Name
84745-94-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037514810
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037514810
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:184101
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:184101
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4082412
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4082412
Role
alias
Source
HERB_v2
Preferred
No
Name
Cynanchagenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cynanchagenin
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-67055
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-67055
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1375
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1375
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD09752816
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD09752816
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
青羊参QING YANG SHENAuricledleaf Mosquitotrap84745-94-8AKOS037514810CHEBI:184101CHEMBL4082412CynanchageninDA-67055HY-N1375MFCD09752816[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041447
Tcmid
18277
Pub Chem
13811487190476678
Tcmbank
TCMBANKIN039913
Etcm Ingredient
Qingyangshengenin
Itcmdb Generated
ITX-INGREDIENT-F9645CF4B256
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H36O8/c1-16(29)26(33)12-13-28(35)25(26,3)22(36-23(32)17-4-6-19(30)7-5-17)15-21-24(2)10-9-20(31)14-18(24)8-11-27(21,28)34/h4-8,20-22,30-31,33-35H,9-15H2,1-3H3/t20-,21+,22+,24-,25+,26+,27-,28+/m0/s1
Mol Wt
500.5880000000002
Mol Log P
2.401100000000001
In Ch Ikey
IMRGSWAJVVVYOW-ZCARJHNXSA-N
Tcm Name
青羊参
Tcm Name2
QING YANG SHEN
Mol2 Path
/TCM_database/2007_3d_all/18291.mol2
Reference
4038, 4039.
Num Hdonors
5
Tcm Name En
Auricledleaf Mosquitotrap
Drug Likeness
0.314
Num Hacceptors
8
Isomeric Smiles
CC(=O)[C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)C5=CC=C(C=C5)O)C)O)O
Canonical Smiles
CC(=O)C1(CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)OC(=O)C5=CC=C(C=C5)O)C)O)O
Herb Alias Names
Cynanchagenin84745-94-8[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoateCHEMBL4082412CHEBI:184101HY-N1375MFCD09752816AKOS037514810DA-67055
Molecular Weight
500.240
Molecular Weight
500.6 g/mol
Molecular Formula
C28H36O8
Molecular Formula
C28H36O8
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.960
Quantitative Estimate Of Drug Likeness（Qed）
0.314