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
- 11441
- Core Entity Id
- 15884
- Source Entity Count
- 1
- Preferred Name
- Armillarinin
- Name En
- Pubchem Id
- 195527
- Smiles Canonical
- CC1=C(C(=CC(=C1Cl)OC)O)C(=O)OC2CC3(C2(C(=CC4(C3CC(C4)(C)C)O)C=O)O)C
- Molecular Formula
- C24H29ClO7
- Molecular Weight
- 464.9420
- Inchikey
- XOGUZUVXPLTDMB-FUVFEPFRSA-N
- Inchi
- InChI=1S/C24H29ClO7/c1-12-18(14(27)6-15(31-5)19(12)25)20(28)32-17-9-22(4)16-8-21(2,3)11-23(16,29)7-13(10-26)24(17,22)30/h6-7,10,16-17,27,29-30H,8-9,11H2,1-5H3/t16-,17-,22-,23+,24+/m1/s1
- Isomeric Smiles
- CC1=C(C(=CC(=C1Cl)OC)O)C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@]4([C@@H]3CC(C4)(C)C)O)C=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.3353
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Armillarinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Armillarinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Armillarinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Armillarinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
蜜环菌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MI HUAN JUN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Armillary Mushroom*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
127486-63-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
127486-63-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, 3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a,4a-dihydroxy-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, 3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a,4a-dihydroxy-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30925898
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30925898
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,2aS,4aR,7aR,7bR)-3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,2aS,4aR,7aR,7bR)-3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
蜜环菌MI HUAN JUNArmillary Mushroom*(3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate127486-63-93-Formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoateBenzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, 3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a,4a-dihydroxy-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl esterDTXSID30925898[(2R,2aS,4aR,7aR,7bR)-3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016857
Tcmid
1740
Pub Chem
195527
Tcmbank
TCMBANKIN037248
Etcm Ingredient
Armillarinin
Itcmdb Generated
ITX-INGREDIENT-A0BD73012750
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H29ClO7/c1-12-18(14(27)6-15(31-5)19(12)25)20(28)32-17-9-22(4)16-8-21(2,3)11-23(16,29)7-13(10-26)24(17,22)30/h6-7,10,16-17,27,29-30H,8-9,11H2,1-5H3/t16-,17-,22-,23+,24+/m1/s1
Mol Wt
464.9420000000002
Mol Log P
3.335320000000002
In Ch Ikey
XOGUZUVXPLTDMB-FUVFEPFRSA-N
Tcm Name
蜜环菌
Tcm Name2
MI HUAN JUN
Mol2 Path
/TCM_database/2007_3d_all/01740.mol2
Reference
147
Num Hdonors
3
Tcm Name En
Armillary Mushroom*
Drug Likeness
0.462
Num Hacceptors
7
Isomeric Smiles
CC1=C(C(=CC(=C1Cl)OC)O)C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@]4([C@@H]3CC(C4)(C)C)O)C=O)O)C
Canonical Smiles
CC1=C(C(=CC(=C1Cl)OC)O)C(=O)OC2CC3(C2(C(=CC4(C3CC(C4)(C)C)O)C=O)O)C
Herb Alias Names
127486-63-9[(2R,2aS,4aR,7aR,7bR)-3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoateDTXSID30925898(3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl) 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate3-Formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,2a,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoateBenzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, 3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a,4a-dihydroxy-6,6,7b-trimethyl-1H-cyclobut(e)inden-2-yl ester
Molecular Weight
464.160
Molecular Weight
464.9 g/mol
Molecular Formula
C24H29ClO7
Molecular Formula
C24H29ClO7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.815
Quantitative Estimate Of Drug Likeness（Qed）
0.462