Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 188
- Core Entity Id
- 1868
- Source Entity Count
- 1
- Preferred Name
- 22-dihydrostigmast-4-en-3,6-dione
- Name En
- Pubchem Id
- 129716106
- Smiles Canonical
- CCC(CCC(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(=O)C4)C)C)C(C)C
- Molecular Formula
- C29H48O2
- Molecular Weight
- 428.7010
- Inchikey
- HMMVBUVVQLUGQA-AQEKQDGESA-N
- Inchi
- InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3/t19-,20-,22-,23-,24+,25+,26?,28-,29+/m1/s1
- Isomeric Smiles
- CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@H]2CC(=O)C4[C@]3(CCC(=O)C4)C)C)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.4919
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
22-Dihydrostigmast-4-En-3,6-Dione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
22-Dihydrostigmast-4-en-3,6-dione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
22-dihydrostigmast-4-en-3,6-dione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
22-dihydrostigmast-4-en-3,6-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
22-dihydrostigmast-4-en-3,6-dione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Stigmasta-4,22-diene-3,6-dione
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Stigmasta-4,22-diene-3,6-dione
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003695
Tcmid
5719
Sym Map
SMIT15092
Pub Chem
129716106
Tcmbank
TCMBANKIN012681
Etcm Ingredient
22-Dihydrostigmast-4-en-3,6-dione
Itcmdb Generated
ITX-INGREDIENT-4241903A7694
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3/t19-,20-,22-,23-,24+,25+,26?,28-,29+/m1/s1
Mol Wt
428.7010000000002
Smiles
CCC(CCC(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(=O)C4)C)C)C(C)C
Mol Log P
7.491900000000009
Version
v1,v2
In Ch Ikey
HMMVBUVVQLUGQA-AQEKQDGESA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.439
Num Hacceptors
2
Isomeric Smiles
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@H]2CC(=O)C4[C@]3(CCC(=O)C4)C)C)C(C)C
Canonical Smiles
CCC(CCC(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(=O)C4)C)C)C(C)C
Molecular Weight
424.330
Molecular Weight
428.7 g/mol
Molecule Formula
C29H46O2
Molecular Formula
C29H44O2
Molecular Formula
C29H48O2
Molecular Formula
C29H48O2
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.223
Quantitative Estimate Of Drug Likeness（Qed）
0.433