Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36335
- Core Entity Id
- 43581
- Source Entity Count
- 1
- Preferred Name
- Velutinoside ii
- Name En
- Pubchem Id
- 44429868
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)OC6C(C(C(CO6)O)O)O)O)O
- Molecular Formula
- C41H56O24
- Molecular Weight
- 932.8750
- Inchikey
- QFUYJSDAALMTEV-UQUOMIKKSA-N
- Inchi
- InChI=1S/C41H56O24/c1-16-27(48)31(52)37(65-39-32(53)28(49)22(46)14-58-39)41(60-16)64-36-34(55)40(57-10-9-18-3-6-19(43)21(45)11-18)62-25(15-59-38-33(54)30(51)29(50)24(13-42)61-38)35(36)63-26(47)8-5-17-4-7-20(44)23(12-17)56-2/h3-8,11-12,16,22,24-25,27-46,48-55H,9-10,13-15H2,1-2H3/b8-5+/t16-,22+,24+,25+,27-,28+,29+,30-,31+,32-,33+,34+,35+,36+,37+,38+,39-,40+,41-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O[C@H]6[C@H]([C@@H]([C@@H](CO6)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -4.4254
- Num H Donors
- 13
- Num H Acceptors
- 24
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.0430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Velutinoside ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Velutinoside ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
velutinoside ii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((2R,3R,4R,5R,6R)-4-((2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-((2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
((2R,3R,4R,5R,6R)-4-((2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-((2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4R,5R,6R)-4-(((2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-(((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxy)oxan-2-yl)oxy)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-2-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxan-3-yl (2Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4R,5R,6R)-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
629647-91-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
629647-91-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL231868
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL231868
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((2R,3R,4R,5R,6R)-4-((2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-((2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate(2R,3R,4R,5R,6R)-4-(((2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-(((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxy)oxan-2-yl)oxy)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-2-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxan-3-yl (2Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid(2R,3R,4R,5R,6R)-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid629647-91-2CHEMBL231868
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047786
Npass
NPC257970
Tcmid
22355
Pub Chem
44429868
Tcmbank
TCMBANKIN039641
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H56O24/c1-16-27(48)31(52)37(65-39-32(53)28(49)22(46)14-58-39)41(60-16)64-36-34(55)40(57-10-9-18-3-6-19(43)21(45)11-18)62-25(15-59-38-33(54)30(51)29(50)24(13-42)61-38)35(36)63-26(47)8-5-17-4-7-20(44)23(12-17)56-2/h3-8,11-12,16,22,24-25,27-46,48-55H,9-10,13-15H2,1-2H3/b8-5+/t16-,22+,24+,25+,27-,28+,29+,30-,31+,32-,33+,34+,35+,36+,37+,38+,39-,40+,41-/m0/s1
Mol Wt
932.8750000000008
Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)OC6C(C(C(CO6)O)O)O)O)O
Mol Log P
-4.425399999999988
In Ch Ikey
QFUYJSDAALMTEV-UQUOMIKKSA-N
Mol2 Path
/TCM_database/2007_3d_all/22371.mol2
Reference
3448
Num Hdonors
13
Drug Likeness
0.043
Num Hacceptors
24
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O[C@H]6[C@H]([C@@H]([C@@H](CO6)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)OC6C(C(C(CO6)O)O)O)O)O
Herb Alias Names
((2R,3R,4R,5R,6R)-4-((2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-((2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate(2R,3R,4R,5R,6R)-4-(((2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-(((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxy)oxan-2-yl)oxy)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-2-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)oxan-3-yl (2Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid(2R,3R,4R,5R,6R)-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateCHEMBL231868629647-91-2
Molecular Formula
C41H56O24
Molecular Formula
C41H56O24
Num Rotatable Bonds
16