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: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22137
- Core Entity Id
- 27790
- Source Entity Count
- 1
- Preferred Name
- Inflexarabdonin e
- Name En
- Pubchem Id
- 53324930
- Smiles Canonical
- CC(=O)OC1CC(C2(C3C(CC4CC3(CC(=O)C2C1(C)C)C(=O)C4=C)O)C)O
- Molecular Formula
- C22H30O6
- Molecular Weight
- 390.4760
- Inchikey
- FEYILEFRZKYEBR-KEWSERTLSA-N
- Inchi
- InChI=1S/C22H30O6/c1-10-12-6-13(24)18-21(5)15(26)7-16(28-11(2)23)20(3,4)17(21)14(25)9-22(18,8-12)19(10)27/h12-13,15-18,24,26H,1,6-9H2,2-5H3/t12-,13+,15+,16+,17-,18+,21-,22+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3(CC(=O)[C@@H]2C1(C)C)C(=O)C4=C)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.8166
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Inflexarabdonin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Inflexarabdonin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Inflexarabdonin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
inflexarabdonin e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1S,4R,6S,8S,9S,10S,11S,13S)-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
124960-77-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
124960-77-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1668470
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1668470
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,4R,6S,8S,9S,10S,11S,13S)-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1S,4R,6S,8S,9S,10S,11S,13S)-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate124960-77-6CHEMBL1668470[(1S,4R,6S,8S,9S,10S,11S,13S)-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030146
Npass
NPC89099
Tcmid
11043
Pub Chem
53324930
Tcmbank
TCMBANKIN039184
Etcm Ingredient
Inflexarabdonin E
Itcmdb Generated
ITX-INGREDIENT-947DD9C73FDB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H30O6/c1-10-12-6-13(24)18-21(5)15(26)7-16(28-11(2)23)20(3,4)17(21)14(25)9-22(18,8-12)19(10)27/h12-13,15-18,24,26H,1,6-9H2,2-5H3/t12-,13+,15+,16+,17-,18+,21-,22+/m1/s1
Mol Wt
390.4760000000002
Smiles
CC(=O)OC1CC(C2(C3C(CC4CC3(CC(=O)C2C1(C)C)C(=O)C4=C)O)C)O
Mol Log P
1.8166
In Ch Ikey
FEYILEFRZKYEBR-KEWSERTLSA-N
Mol2 Path
/TCM_database/2007_3d_all/11045.mol2
Reference
4067
Num Hdonors
2
Drug Likeness
0.523
Num Hacceptors
6
Isomeric Smiles
CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3(CC(=O)[C@@H]2C1(C)C)C(=O)C4=C)O)C)O
Canonical Smiles
CC(=O)OC1CC(C2(C3C(CC4CC3(CC(=O)C2C1(C)C)C(=O)C4=C)O)C)O
Herb Alias Names
((1S,4R,6S,8S,9S,10S,11S,13S)-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate[(1S,4R,6S,8S,9S,10S,11S,13S)-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetateCHEMBL1668470124960-77-6
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)
0.954
Quantitative Estimate Of Drug Likeness（Qed）
0.523