Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33639
- Core Entity Id
- 40584
- Source Entity Count
- 1
- Preferred Name
- Soularbinone
- Name En
- Soularbinone
- Pubchem Id
- 441809
- Smiles Canonical
- CC1C2C(C(=O)OC3C24COC(C1O)(C4C5(C(C3)C(=CC(=O)C5O)C)C)O)OC(=O)CC(C)(C)O
- Molecular Formula
- C25H34O10
- Molecular Weight
- 494.5370
- Inchikey
- BASHMUPTLJHSQJ-ZGXGNEARSA-N
- Inchi
- InChI=1S/C25H34O10/c1-10-6-13(26)19(29)23(5)12(10)7-14-24-9-33-25(32,21(23)24)18(28)11(2)16(24)17(20(30)34-14)35-15(27)8-22(3,4)31/h6,11-12,14,16-19,21,28-29,31-32H,7-9H2,1-5H3/t11-,12+,14-,16-,17-,18-,19-,21-,23-,24+,25+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O)OC(=O)CC(C)(C)O
- Cas Id
- Ob Score
- Mol Logp
- -0.1511
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Soularbinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Soularbinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Soularbinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Soularbinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Simarubaseae spp.
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
C08784
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08784
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9208
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9208
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 318802
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 318802
Role
alias
Source
HERB_v2
Preferred
No
Name
Picras-3-ene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-15-(3-hydroxy-3-methyl-1-oxobutoxy)-, (1beta,11beta,12alpha,15beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Picras-3-ene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-15-(3-hydroxy-3-methyl-1-oxobutoxy)-, (1beta,11beta,12alpha,15beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108310
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108310
Role
alias
Source
itcmdb_public
Preferred
No
Name
Soularubinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Soularubinone
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Simarubaseae spp.C08784CHEBI:9208NSC 318802Picras-3-ene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-15-(3-hydroxy-3-methyl-1-oxobutoxy)-, (1beta,11beta,12alpha,15beta)-Q27108310Soularubinone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044410
Tcmid
20092
Pub Chem
441809
Tcmbank
TCMBANKIN038231
Etcm Ingredient
Soularbinone
Itcmdb Generated
ITX-INGREDIENT-E8D3004CE770
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H34O10/c1-10-6-13(26)19(29)23(5)12(10)7-14-24-9-33-25(32,21(23)24)18(28)11(2)16(24)17(20(30)34-14)35-15(27)8-22(3,4)31/h6,11-12,14,16-19,21,28-29,31-32H,7-9H2,1-5H3/t11-,12+,14-,16-,17-,18-,19-,21-,23-,24+,25+/m1/s1
Mol Wt
494.5370000000003
Mol Log P
-0.1510999999999995
In Ch Ikey
BASHMUPTLJHSQJ-ZGXGNEARSA-N
Tcm Name2
Simarubaseae spp.
Mol2 Path
/TCM_database/2007_3d_all/20108.mol2
Reference
658
Num Hdonors
4
Drug Likeness
0.389
Num Hacceptors
10
Isomeric Smiles
C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O)OC(=O)CC(C)(C)O
Canonical Smiles
CC1C2C(C(=O)OC3C24COC(C1O)(C4C5(C(C3)C(=CC(=O)C5O)C)C)O)OC(=O)CC(C)(C)O
Herb Alias Names
SoularubinoneNSC 318802Picras-3-ene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-15-(3-hydroxy-3-methyl-1-oxobutoxy)-, (1beta,11beta,12alpha,15beta)-C08784CHEBI:9208Q27108310
Molecular Weight
494.220
Molecular Formula
C25H34O10
Molecular Formula
C25H34O10
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.297
Quantitative Estimate Of Drug Likeness（Qed）
0.364