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
- 1465
- Core Entity Id
- 4818
- Source Entity Count
- 1
- Preferred Name
- 2'-acetylpoliumoside
- Name En
- Pubchem Id
- 11765904
- Smiles Canonical
- CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)OC(=O)C)OC4C(C(C(C(O4)C)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O
- Molecular Formula
- C37H48O20
- Molecular Weight
- 812.7710
- Inchikey
- RIHCCESRYIALPG-LQTIFAKJSA-N
- Inchi
- InChI=1S/C37H48O20/c1-15-26(44)28(46)30(48)35(52-15)51-14-24-32(56-25(43)9-6-18-4-7-20(39)22(41)12-18)33(57-36-31(49)29(47)27(45)16(2)53-36)34(54-17(3)38)37(55-24)50-11-10-19-5-8-21(40)23(42)13-19/h4-9,12-13,15-16,24,26-37,39-42,44-49H,10-11,14H2,1-3H3/b9-6+/t15-,16-,24+,26-,27-,28+,29+,30+,31+,32+,33-,34+,35+,36-,37+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)OC(=O)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.5933
- Num H Donors
- 10
- Num H Acceptors
- 20
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2'-acetylpoliumoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2'-acetylpoliumoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2'-acetylpoliumoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
133393-81-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
133393-81-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760304
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760304
Role
alias
Source
itcmdb_public
Preferred
No
Name
Brandioside
Role
alias
Source
HERB_v2
Preferred
No
Name
Brandioside
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0022986
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0022986
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7151
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7151
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3020
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3020
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
133393-81-4AKOS040760304BrandiosideCS-0022986FS-7151HY-N3020[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005136
Npass
NPC139751
Tcmid
37042
Pub Chem
11765904
Tcmbank
TCMBANKIN002096
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H48O20/c1-15-26(44)28(46)30(48)35(52-15)51-14-24-32(56-25(43)9-6-18-4-7-20(39)22(41)12-18)33(57-36-31(49)29(47)27(45)16(2)53-36)34(54-17(3)38)37(55-24)50-11-10-19-5-8-21(40)23(42)13-19/h4-9,12-13,15-16,24,26-37,39-42,44-49H,10-11,14H2,1-3H3/b9-6+/t15-,16-,24+,26-,27-,28+,29+,30+,31+,32+,33-,34+,35+,36-,37+/m0/s1
Mol Wt
812.7710000000006
Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)OC(=O)C)OC4C(C(C(C(O4)C)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O
Mol Log P
-1.593299999999995
In Ch Ikey
RIHCCESRYIALPG-LQTIFAKJSA-N
Num Hdonors
10
Drug Likeness
0.062
Num Hacceptors
20
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)OC(=O)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)OC(=O)C)OC4C(C(C(C(O4)C)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O
Herb Alias Names
Brandioside133393-81-4[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoateHY-N3020AKOS040760304FS-7151CS-0022986
Molecular Formula
C37H48O20
Molecular Formula
C37H48O20
Num Rotatable Bonds
13