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
- 35169
- Core Entity Id
- 42277
- Source Entity Count
- 1
- Preferred Name
- Thesinine-4'-o-beta-d-glucoside
- Name En
- Pubchem Id
- 90478759
- Smiles Canonical
- C1CC2C(CCN2C1)COC(=O)C=CC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O
- Molecular Formula
- C23H31NO8
- Molecular Weight
- 449.5000
- Inchikey
- VRWXOVDCMDXQDO-VDEBYVOPSA-N
- Inchi
- InChI=1S/C23H31NO8/c25-12-18-20(27)21(28)22(29)23(32-18)31-16-6-3-14(4-7-16)5-8-19(26)30-13-15-9-11-24-10-1-2-17(15)24/h3-8,15,17-18,20-23,25,27-29H,1-2,9-13H2/b8-5+/t15-,17+,18+,20+,21-,22+,23+/m0/s1
- Isomeric Smiles
- C1C[C@@H]2[C@@H](CCN2C1)COC(=O)/C=C/C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.0940
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thesinine-4'-o-beta-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thesinine-4'-o-beta-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
((1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)methyl (E)-3-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-PROPENOIC ACID, 3-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)PHENYL)-, ((1R,7AR)-HEXAHYDRO-1H-PYRROLIZIN-1-YL)METHYL ESTER, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-PROPENOIC ACID, 3-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)PHENYL)-, ((1R,7AR)-HEXAHYDRO-1H-PYRROLIZIN-1-YL)METHYL ESTER, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
460730-79-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
460730-79-4
Role
alias
Source
HERB_v2
Preferred
No
Name
DPG1D4BJHB
Role
alias
Source
itcmdb_public
Preferred
No
Name
DPG1D4BJHB
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID30119199
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID30119199
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30196708
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30196708
Role
alias
Source
itcmdb_public
Preferred
No
Name
THESININE-4'-O-.BETA.-D-GLUCOSIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
THESININE-4'-O-.BETA.-D-GLUCOSIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-DPG1D4BJHB
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-DPG1D4BJHB
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)methyl (E)-3-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)prop-2-enoate2-PROPENOIC ACID, 3-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)PHENYL)-, ((1R,7AR)-HEXAHYDRO-1H-PYRROLIZIN-1-YL)METHYL ESTER, (2E)-460730-79-4DPG1D4BJHBDTXCID30119199DTXSID30196708THESININE-4'-O-.BETA.-D-GLUCOSIDEUNII-DPG1D4BJHB[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046287
Tcmid
21303
Pub Chem
90478759
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H31NO8/c25-12-18-20(27)21(28)22(29)23(32-18)31-16-6-3-14(4-7-16)5-8-19(26)30-13-15-9-11-24-10-1-2-17(15)24/h3-8,15,17-18,20-23,25,27-29H,1-2,9-13H2/b8-5+/t15-,17+,18+,20+,21-,22+,23+/m0/s1
Mol Wt
449.5000000000002
Mol Log P
-0.09399999999999947
In Ch Ikey
VRWXOVDCMDXQDO-VDEBYVOPSA-N
Num Hdonors
4
Drug Likeness
0.333
Num Hacceptors
9
Isomeric Smiles
C1C[C@@H]2[C@@H](CCN2C1)COC(=O)/C=C/C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Canonical Smiles
C1CC2C(CCN2C1)COC(=O)C=CC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
DPG1D4BJHBUNII-DPG1D4BJHB460730-79-4THESININE-4'-O-.BETA.-D-GLUCOSIDE2-PROPENOIC ACID, 3-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)PHENYL)-, ((1R,7AR)-HEXAHYDRO-1H-PYRROLIZIN-1-YL)METHYL ESTER, (2E)-DTXSID30196708((1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)methyl (E)-3-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)prop-2-enoate[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoateDTXCID30119199
Molecular Formula
C23H31NO8
Num Rotatable Bonds
7