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
- 29275
- Core Entity Id
- 35725
- Source Entity Count
- 1
- Preferred Name
- Pedicularioside a
- Name En
- Pubchem Id
- 6449948
- Smiles Canonical
- CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)OC4C(C(CO4)(CO)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O
- Molecular Formula
- C34H44O19
- Molecular Weight
- 756.7070
- Inchikey
- DBGPKDZQZSWQHV-ZOOOYETHSA-N
- Inchi
- InChI=1S/C34H44O19/c1-15-24(41)25(42)26(43)31(50-15)48-12-22-28(52-23(40)7-4-16-2-5-18(36)20(38)10-16)29(53-33-30(45)34(46,13-35)14-49-33)27(44)32(51-22)47-9-8-17-3-6-19(37)21(39)11-17/h2-7,10-11,15,22,24-33,35-39,41-46H,8-9,12-14H2,1H3/b7-4+/t15-,22+,24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+/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)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.5510
- Num H Donors
- 11
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pedicularioside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pedicularioside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pedicularioside a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-O-beta-(3,4-Dihydroxy-beta-phenyl)ethyl-4'-caffeoyl-beta-apiosyl(1-3')-alpha-rhamnosyl(1-6')glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
1-O-beta-(3,4-Dihydroxy-beta-phenyl)ethyl-4'-caffeoyl-beta-apiosyl(1-3')-alpha-rhamnosyl(1-6')glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
135010-61-6
Role
alias
Source
HERB_v2
Preferred
No
Name
135010-61-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-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
Name
[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-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
beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-D-apio-beta-D-furanosyl-(1-3)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-6))-, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-D-apio-beta-D-furanosyl-(1-3)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-6))-, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-O-beta-(3,4-Dihydroxy-beta-phenyl)ethyl-4'-caffeoyl-beta-apiosyl(1-3')-alpha-rhamnosyl(1-6')glucopyranoside135010-61-6[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-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-enoatebeta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-D-apio-beta-D-furanosyl-(1-3)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-6))-, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039043
Npass
NPC291327
Tcmid
16751
Pub Chem
6449948
Tcmbank
TCMBANKIN036950
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H44O19/c1-15-24(41)25(42)26(43)31(50-15)48-12-22-28(52-23(40)7-4-16-2-5-18(36)20(38)10-16)29(53-33-30(45)34(46,13-35)14-49-33)27(44)32(51-22)47-9-8-17-3-6-19(37)21(39)11-17/h2-7,10-11,15,22,24-33,35-39,41-46H,8-9,12-14H2,1H3/b7-4+/t15-,22+,24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+/m0/s1
Mol Wt
756.7070000000006
Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)OC4C(C(CO4)(CO)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O
Mol Log P
-2.550999999999995
In Ch Ikey
DBGPKDZQZSWQHV-ZOOOYETHSA-N
Mol2 Path
/TCM_database/2007_3d_all/16763.mol2
Reference
3687, 3688, 3689, 3690, 3691, 3692
Num Hdonors
11
Drug Likeness
0.057
Num Hacceptors
19
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)O)O[C@H]4[C@@H]([C@](CO4)(CO)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)O)OC4C(C(CO4)(CO)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O
Herb Alias Names
135010-61-61-O-beta-(3,4-Dihydroxy-beta-phenyl)ethyl-4'-caffeoyl-beta-apiosyl(1-3')-alpha-rhamnosyl(1-6')glucopyranoside[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-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-enoatebeta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-D-apio-beta-D-furanosyl-(1-3)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-6))-, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-((2R,3R,4R,5R,6R)-4-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxy-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-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
Molecular Weight
756.7 g/mol
Molecular Formula
C34H44O19
Molecular Formula
C34H44O19
Num Rotatable Bonds
13