Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33120
- Core Entity Id
- 40007
- Source Entity Count
- 1
- Preferred Name
- Sequirin c
- Name En
- Pubchem Id
- 12315463
- Smiles Canonical
- C1=CC(=CC=C1C=CC(C2=CC(=C(C=C2)O)O)C(CO)O)O
- Molecular Formula
- C17H18O5
- Molecular Weight
- 302.3260
- Inchikey
- UWWISKPOVFKUES-SITIDLGXSA-N
- Inchi
- InChI=1S/C17H18O5/c18-10-17(22)14(12-4-8-15(20)16(21)9-12)7-3-11-1-5-13(19)6-2-11/h1-9,14,17-22H,10H2/b7-3+/t14-,17+/m0/s1
- Isomeric Smiles
- C1=CC(=CC=C1/C=C/[C@@H](C2=CC(=C(C=C2)O)O)[C@@H](CO)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.9536
- Num H Donors
- 5
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sequirin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sequirin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sequirin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
sequirin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-Benzenediol, 4-[(1S,2E)-1-[(1S)-1,2-dihydroxyethyl]-3-(4-hydroxyphenyl)-2-propenyl]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Benzenediol, 4-[(1S,2E)-1-[(1S)-1,2-dihydroxyethyl]-3-(4-hydroxyphenyl)-2-propenyl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
18194-29-1
Role
alias
Source
HERB_v2
Preferred
No
Name
18194-29-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-((E,3S,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl)benzene-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(1S,2E)-1-[(1S)-1,2-dihydroxyethyl]-3-(4-hydroxyphenyl)prop-2-en-1-yl]benzene-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(1S,2E)-1-[(1S)-1,2-dihydroxyethyl]-3-(4-hydroxyphenyl)prop-2-en-1-yl]benzene-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(E,3S,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(S,E)-1-[(S)-1,2-Dihydroxyethyl]-3-(4-hydroxyphenyl)-2-propenyl]-1,2-benzenediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(S,E)-1-[(S)-1,2-Dihydroxyethyl]-3-(4-hydroxyphenyl)-2-propenyl]-1,2-benzenediol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:53644
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:53644
Role
alias
Source
HERB_v2
Preferred
No
Name
SequirinC
Role
alias
Source
itcmdb_public
Preferred
No
Name
sequirin-C
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2-Benzenediol, 4-[(1S,2E)-1-[(1S)-1,2-dihydroxyethyl]-3-(4-hydroxyphenyl)-2-propenyl]-18194-29-14-((E,3S,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl)benzene-1,2-diol4-[(1S,2E)-1-[(1S)-1,2-dihydroxyethyl]-3-(4-hydroxyphenyl)prop-2-en-1-yl]benzene-1,2-diol4-[(E,3S,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol4-[(S,E)-1-[(S)-1,2-Dihydroxyethyl]-3-(4-hydroxyphenyl)-2-propenyl]-1,2-benzenediolCHEBI:53644SequirinCsequirin-C
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043766
Npass
NPC120280
Tcmid
19740
Pub Chem
12315463
Tcmbank
TCMBANKIN044891
Etcm Ingredient
Sequirin C
Itcmdb Generated
ITX-INGREDIENT-544710252B48
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H18O5/c18-10-17(22)14(12-4-8-15(20)16(21)9-12)7-3-11-1-5-13(19)6-2-11/h1-9,14,17-22H,10H2/b7-3+/t14-,17+/m0/s1
Mol Wt
302.326
Smiles
C1=CC(=CC=C1C=CC(C2=CC(=C(C=C2)O)O)C(CO)O)O
Mol Log P
1.953600000000002
In Ch Ikey
UWWISKPOVFKUES-SITIDLGXSA-N
Mol2 Path
/TCM_database/2007_3d_all/19755.mol2
Reference
4975
Num Hdonors
5
Drug Likeness
0.543
Num Hacceptors
5
Isomeric Smiles
C1=CC(=CC=C1/C=C/[C@@H](C2=CC(=C(C=C2)O)O)[C@@H](CO)O)O
Canonical Smiles
C1=CC(=CC=C1C=CC(C2=CC(=C(C=C2)O)O)C(CO)O)O
Herb Alias Names
18194-29-1sequirin-CCHEBI:536444-[(E,3S,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol1,2-Benzenediol, 4-[(1S,2E)-1-[(1S)-1,2-dihydroxyethyl]-3-(4-hydroxyphenyl)-2-propenyl]-4-[(1S,2E)-1-[(1S)-1,2-dihydroxyethyl]-3-(4-hydroxyphenyl)prop-2-en-1-yl]benzene-1,2-diol4-[(S,E)-1-[(S)-1,2-Dihydroxyethyl]-3-(4-hydroxyphenyl)-2-propenyl]-1,2-benzenediolSequirinC4-((E,3S,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl)benzene-1,2-diol
Molecular Weight
302.120
Molecular Weight
302.32 g/mol
Molecular Formula
C17H18O5
Molecular Formula
C17H18O5
Molecular Formula
C17H18O5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.535
Quantitative Estimate Of Drug Likeness（Qed）
0.543