Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33886
- Core Entity Id
- 40862
- Source Entity Count
- 1
- Preferred Name
- Steganacin
- Name En
- Pubchem Id
- 118701451
- Smiles Canonical
- CC(=O)OC1C2COC(=O)C2CC3=CC(=C(C(=C3C4=CC5=C(C=C14)OCO5)OC)OC)OC
- Molecular Formula
- C24H24O9
- Molecular Weight
- 456.4470
- Inchikey
- XJTXBUKLGQCZHC-XFQAVAEZSA-N
- Inchi
- InChI=1S/C24H24O9/c1-11(25)33-21-14-8-18-17(31-10-32-18)7-13(14)20-12(5-15-16(21)9-30-24(15)26)6-19(27-2)22(28-3)23(20)29-4/h6-8,15-16,21H,5,9-10H2,1-4H3/t15-,16+,21+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C(=C3C4=CC5=C(C=C14)OCO5)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.0576
- Num H Donors
- 0
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Steganacin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Steganacin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Steganacin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Steganacin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
物价钱湖
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU JIA QIAN HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
((9R,13R,14R)-3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo(13.7.0.02,7.09,13.017,21)docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Steganacin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Steganacin
Role
alias
Source
itcmdb_public
Preferred
No
Name
41451-68-7
Role
alias
Source
HERB_v2
Preferred
No
Name
41451-68-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_001754
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_001754
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9259
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9259
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL154064
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL154064
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70961694
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70961694
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10065023
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10065023
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(9R,13R,14R)-3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
物价钱湖WU JIA QIAN HU((9R,13R,14R)-3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo(13.7.0.02,7.09,13.017,21)docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl) acetate(-)-Steganacin41451-68-7ACon1_001754CHEBI:9259CHEMBL154064DTXSID70961694SCHEMBL10065023[(9R,13R,14R)-3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044744
Tcmid
20268
Tcm Id
23955
Pub Chem
118701451443021
Tcmbank
TCMBANKIN038502
Etcm Ingredient
Steganacin
Itcmdb Generated
ITX-INGREDIENT-E9A7DDBAB603
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H24O9/c1-11(25)33-21-14-8-18-17(31-10-32-18)7-13(14)20-12(5-15-16(21)9-30-24(15)26)6-19(27-2)22(28-3)23(20)29-4/h6-8,15-16,21H,5,9-10H2,1-4H3/t15-,16+,21+/m1/s1
Mol Wt
456.4470000000003
Mol Log P
3.057600000000002
In Ch Ikey
XJTXBUKLGQCZHC-XFQAVAEZSA-N
Tcm Name
物价钱湖
Tcm Name2
WU JIA QIAN HU
Mol2 Path
/TCM_database/2007_3d_all/20284.mol2
Reference
661
Num Hdonors
0
Drug Likeness
0.643
Num Hacceptors
9
Isomeric Smiles
CC(=O)O[C@@H]1[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C(=C3C4=CC5=C(C=C14)OCO5)OC)OC)OC
Canonical Smiles
CC(=O)OC1C2COC(=O)C2CC3=CC(=C(C(=C3C4=CC5=C(C=C14)OCO5)OC)OC)OC
Herb Alias Names
(-)-Steganacin41451-68-7CHEBI:9259[(9R,13R,14R)-3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl] acetateCHEMBL154064ACon1_001754((9R,13R,14R)-3,4,5-trimethoxy-10-oxo-11,18,20-trioxapentacyclo(13.7.0.02,7.09,13.017,21)docosa-1(22),2,4,6,15,17(21)-hexaen-14-yl) acetateSCHEMBL10065023DTXSID70961694
Molecular Weight
456.140
Molecular Weight
456.4 g/mol
Molecular Formula
C24H24O9
Molecular Formula
C24H24O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.419
Quantitative Estimate Of Drug Likeness（Qed）
0.643