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
- 17672
- Core Entity Id
- 22814
- Source Entity Count
- 1
- Preferred Name
- Dysobinin
- Name En
- Pubchem Id
- 101316752
- Smiles Canonical
- CC(=O)OC1C2C(C(=O)C=CC2(C3CCC4(C(CC=C4C3(C1OC(=O)C)C)C5=COC=C5)C)C)(C)C
- Molecular Formula
- C30H38O6
- Molecular Weight
- 494.6280
- Inchikey
- VFSQXYZMHUBVJU-LFLARYETSA-N
- Inchi
- InChI=1S/C30H38O6/c1-17(31)35-24-25-27(3,4)23(33)11-14-29(25,6)22-10-13-28(5)20(19-12-15-34-16-19)8-9-21(28)30(22,7)26(24)36-18(2)32/h9,11-12,14-16,20,22,24-26H,8,10,13H2,1-7H3/t20-,22+,24-,25-,26+,28-,29+,30?/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1[C@@H]2[C@](C=CC(=O)C2(C)C)([C@H]3CC[C@]4([C@@H](CC=C4C3([C@@H]1OC(=O)C)C)C5=COC=C5)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.7805
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dysobinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dysobinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dysobinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dysobinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
17-(Furan-3-yl)-4,4,8-trimethyl-3-oxoandrosta-1,14-diene-6,7-diyl diacetate
Role
alias
Source
HERB_v2
Preferred
No
Name
17-(Furan-3-yl)-4,4,8-trimethyl-3-oxoandrosta-1,14-diene-6,7-diyl diacetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
24-Norchola-1,14,20,22-tetraen-3-one, 6,7-bis(acetyloxy)-21,23-epoxy-4,4,8-trimethyl-, (5alpha,6beta,7alpha,13alpha,17alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
24-Norchola-1,14,20,22-tetraen-3-one, 6,7-bis(acetyloxy)-21,23-epoxy-4,4,8-trimethyl-, (5alpha,6beta,7alpha,13alpha,17alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
62655-03-2
Role
alias
Source
HERB_v2
Preferred
No
Name
62655-03-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50978225
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50978225
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
17-(Furan-3-yl)-4,4,8-trimethyl-3-oxoandrosta-1,14-diene-6,7-diyl diacetate24-Norchola-1,14,20,22-tetraen-3-one, 6,7-bis(acetyloxy)-21,23-epoxy-4,4,8-trimethyl-, (5alpha,6beta,7alpha,13alpha,17alpha)-62655-03-2DTXSID50978225
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024588
Tcmid
6655
Tcm Id
22473224744713
Pub Chem
101316752181314
Tcmbank
TCMBANKIN039877
Etcm Ingredient
Dysobinin
Itcmdb Generated
ITX-INGREDIENT-69C2F9A92C08
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H38O6/c1-17(31)35-24-25-27(3,4)23(33)11-14-29(25,6)22-10-13-28(5)20(19-12-15-34-16-19)8-9-21(28)30(22,7)26(24)36-18(2)32/h9,11-12,14-16,20,22,24-26H,8,10,13H2,1-7H3/t20-,22+,24-,25-,26+,28-,29+,30?/m0/s1
Mol Wt
494.6280000000003
Smiles
CC(=O)OC1C2C(C(=O)C=CC2(C3CCC4(C(CC=C4C3(C1OC(=O)C)C)C5=COC=C5)C)C)(C)C
Mol Log P
5.780500000000006
In Ch Ikey
VFSQXYZMHUBVJU-LFLARYETSA-N
Mol2 Path
/TCM_database/2007_3d_all/06656.mol2
Reference
661
Num Hdonors
0
Drug Likeness
0.391
Num Hacceptors
6
Isomeric Smiles
CC(=O)O[C@H]1[C@@H]2[C@](C=CC(=O)C2(C)C)([C@H]3CC[C@]4([C@@H](CC=C4C3([C@@H]1OC(=O)C)C)C5=COC=C5)C)C
Canonical Smiles
CC(=O)OC1C2C(C(=O)C=CC2(C3CCC4(C(CC=C4C3(C1OC(=O)C)C)C5=COC=C5)C)C)(C)C
Herb Alias Names
62655-03-2DTXSID5097822517-(Furan-3-yl)-4,4,8-trimethyl-3-oxoandrosta-1,14-diene-6,7-diyl diacetate24-Norchola-1,14,20,22-tetraen-3-one, 6,7-bis(acetyloxy)-21,23-epoxy-4,4,8-trimethyl-, (5alpha,6beta,7alpha,13alpha,17alpha)-
Molecular Weight
494.270
Molecular Weight
494.6 g/mol
Molecular Formula
C30H38O6
Molecular Formula
C30H38O6
Molecular Formula
C30H38O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.958
Quantitative Estimate Of Drug Likeness（Qed）
0.391