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
- 35181
- Core Entity Id
- 42290
- Source Entity Count
- 1
- Preferred Name
- Thiarubrine b
- Name En
- Pubchem Id
- 441551
- Smiles Canonical
- CC#CC#CC1=CC=C(SS1)C#CC=C
- Molecular Formula
- C13H8S2
- Molecular Weight
- 228.3410
- Inchikey
- BXWWIWROJFOGMW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H8S2/c1-3-5-7-9-13-11-10-12(14-15-13)8-6-4-2/h4,10-11H,2H2,1H3
- Isomeric Smiles
- CC#CC#CC1=CC=C(SS1)C#CC=C
- Cas Id
- Ob Score
- Mol Logp
- 3.3653
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thiarubrine B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Thiarubrine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thiarubrine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
thiarubrine b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-Dithiin, 3-(3-buten-1-ynyl)-6-(1,3-pentadiynyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Dithiin, 3-(3-buten-1-ynyl)-6-(1,3-pentadiynyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3,5-Hexadien-1-ynyl)-6-(1-propynyl)-1,2-dithiin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3,5-Hexadien-1-ynyl)-6-(1-propynyl)-1,2-dithiin
Role
alias
Source
HERB_v2
Preferred
No
Name
3-but-3-en-1-ynyl-6-penta-1,3-diynyldithiine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-but-3-en-1-ynyl-6-penta-1,3-diynyldithiine
Role
alias
Source
HERB_v2
Preferred
No
Name
69062K06O1
Role
alias
Source
HERB_v2
Preferred
No
Name
69062K06O1
Role
alias
Source
itcmdb_public
Preferred
No
Name
71539-72-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
71539-72-5
Role
alias
Source
HERB_v2
Preferred
No
Name
O-dithiin, 3-(3-buten-1-ynyl)-6-(1,3-pentadiynyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
O-dithiin, 3-(3-buten-1-ynyl)-6-(1,3-pentadiynyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thiarubrin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thiarubrin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Thiarubrine B [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thiarubrine B [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-69062K06O1
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-69062K06O1
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2-Dithiin, 3-(3-buten-1-ynyl)-6-(1,3-pentadiynyl)-3-(3,5-Hexadien-1-ynyl)-6-(1-propynyl)-1,2-dithiin3-but-3-en-1-ynyl-6-penta-1,3-diynyldithiine69062K06O171539-72-5O-dithiin, 3-(3-buten-1-ynyl)-6-(1,3-pentadiynyl)-Thiarubrin BThiarubrine B [MI]UNII-69062K06O1
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046303
Npass
NPC265961
Tcmid
32060
Pub Chem
441551
Tcmbank
TCMBANKIN045493
Etcm Ingredient
Thiarubrine B
Itcmdb Generated
ITX-INGREDIENT-A27431E4A01B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H8S2/c1-3-5-7-9-13-11-10-12(14-15-13)8-6-4-2/h4,10-11H,2H2,1H3
Mol Wt
228.341
Smiles
CC#CC#CC1=CC=C(SS1)C#CC=C
Mol Log P
3.365300000000002
In Ch Ikey
BXWWIWROJFOGMW-UHFFFAOYSA-N
Reference
658
Num Hdonors
0
Drug Likeness
0.46
Num Hacceptors
2
Isomeric Smiles
CC#CC#CC1=CC=C(SS1)C#CC=C
Canonical Smiles
CC#CC#CC1=CC=C(SS1)C#CC=C
Herb Alias Names
Thiarubrin BThiarubrine B [MI]71539-72-5UNII-69062K06O13-but-3-en-1-ynyl-6-penta-1,3-diynyldithiineO-dithiin, 3-(3-buten-1-ynyl)-6-(1,3-pentadiynyl)-3-(3,5-Hexadien-1-ynyl)-6-(1-propynyl)-1,2-dithiin1,2-Dithiin, 3-(3-buten-1-ynyl)-6-(1,3-pentadiynyl)-69062K06O1
Molecular Weight
228.010
Molecular Weight
228.3 g/mol
Molecular Formula
C13H8S2
Molecular Formula
C13H8S2
Molecular Formula
C13H8S2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.868
Quantitative Estimate Of Drug Likeness（Qed）
0.460