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
- 17904
- Core Entity Id
- 23075
- Source Entity Count
- 1
- Preferred Name
- Effusanin b
- Name En
- Pubchem Id
- 125463139
- Smiles Canonical
- CC(=O)OC1CCC(C2C13COC(C2O)(C45C3CCC(C4)C(=C)C5=O)O)(C)C
- Molecular Formula
- C22H30O6
- Molecular Weight
- 390.4760
- Inchikey
- TZECSBJPAFKEQJ-FHEFCECDSA-N
- Inchi
- InChI=1S/C22H30O6/c1-11-13-5-6-14-20-10-27-22(26,21(14,9-13)17(11)24)18(25)16(20)19(3,4)8-7-15(20)28-12(2)23/h13-16,18,25-26H,1,5-10H2,2-4H3/t13-,14+,15+,16-,18+,20-,21+,22-/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2O)([C@]45[C@H]3CC[C@H](C4)C(=C)C5=O)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 1.9756
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Effusanin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Effusanin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Effusanin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
effusanin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
76470-16-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
76470-16-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761656
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761656
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0214010
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0214010
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9930
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9930
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,5R,8S,9S,10S,11R,15S)-9,10-Dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,5R,8S,9S,10S,11R,15S)-9,10-Dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
76470-16-1AKOS040761656CS-0214010HY-N9930[(1S,2S,5R,8S,9S,10S,11R,15S)-9,10-Dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024890
Tcmid
6710
Pub Chem
12546313934174831
Tcmbank
TCMBANKIN038374
Etcm Ingredient
Effusanin B
Itcmdb Generated
ITX-INGREDIENT-E4DEE1E04651
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H30O6/c1-11-13-5-6-14-20-10-27-22(26,21(14,9-13)17(11)24)18(25)16(20)19(3,4)8-7-15(20)28-12(2)23/h13-16,18,25-26H,1,5-10H2,2-4H3/t13-,14+,15+,16-,18+,20-,21+,22-/m1/s1
Mol Wt
390.4760000000002
Smiles
CC(=O)OC1CCC(C2C13COC(C2O)(C45C3CCC(C4)C(=C)C5=O)O)(C)C
Mol Log P
1.9756
In Ch Ikey
TZECSBJPAFKEQJ-FHEFCECDSA-N
Mol2 Path
/TCM_database/2007_3d_all/06711.mol2
Reference
4067, 5348
Num Hdonors
2
Drug Likeness
0.525
Num Hacceptors
6
Isomeric Smiles
CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2O)([C@]45[C@H]3CC[C@H](C4)C(=C)C5=O)O)(C)C
Canonical Smiles
CC(=O)OC1CCC(C2C13COC(C2O)(C45C3CCC(C4)C(=C)C5=O)O)(C)C
Herb Alias Names
76470-16-1[(1S,2S,5R,8S,9S,10S,11R,15S)-9,10-Dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetateHY-N9930AKOS040761656CS-0214010
Molecular Weight
390.200
Molecular Weight
390.5 g/mol
Molecular Formula
C22H30O6
Molecular Formula
C22H30O6
Molecular Formula
C22H30O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.513
Quantitative Estimate Of Drug Likeness（Qed）
0.525