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
- 36334
- Core Entity Id
- 43580
- Source Entity Count
- 1
- Preferred Name
- Velutinoside i
- Name En
- Pubchem Id
- 44429867
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)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
- C40H54O24
- Molecular Weight
- 918.8480
- Inchikey
- SZACDOIDSPMWRE-GXOLCPEQSA-N
- Inchi
- InChI=1S/C40H54O24/c1-15-26(48)30(52)36(64-38-31(53)27(49)22(46)13-57-38)40(59-15)63-35-33(55)39(56-9-8-17-3-6-19(43)21(45)11-17)61-24(14-58-37-32(54)29(51)28(50)23(12-41)60-37)34(35)62-25(47)7-4-16-2-5-18(42)20(44)10-16/h2-7,10-11,15,22-24,26-46,48-55H,8-9,12-14H2,1H3/b7-4+/t15-,22+,23+,24+,26-,27+,28+,29-,30+,31-,32+,33+,34+,35+,36+,37+,38-,39+,40-/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)O)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
- -4.7284
- Num H Donors
- 14
- Num H Acceptors
- 24
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Velutinoside i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Velutinoside i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
velutinoside i
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-(3,4-dihydroxyphenyl)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-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
629647-90-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
629647-90-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL434389
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL434389
Role
alias
Source
itcmdb_public
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-(3,4-dihydroxyphenyl)prop-2-enoate629647-90-1CHEMBL434389
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047785
Npass
NPC64195
Tcmid
22354
Pub Chem
44429867
Tcmbank
TCMBANKIN048698
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H54O24/c1-15-26(48)30(52)36(64-38-31(53)27(49)22(46)13-57-38)40(59-15)63-35-33(55)39(56-9-8-17-3-6-19(43)21(45)11-17)61-24(14-58-37-32(54)29(51)28(50)23(12-41)60-37)34(35)62-25(47)7-4-16-2-5-18(42)20(44)10-16/h2-7,10-11,15,22-24,26-46,48-55H,8-9,12-14H2,1H3/b7-4+/t15-,22+,23+,24+,26-,27+,28+,29-,30+,31-,32+,33+,34+,35+,36+,37+,38-,39+,40-/m0/s1
Mol Wt
918.8480000000008
Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)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
-4.728399999999988
In Ch Ikey
SZACDOIDSPMWRE-GXOLCPEQSA-N
Mol2 Path
/TCM_database/2007_3d_all/22370.mol2
Reference
3448
Num Hdonors
14
Drug Likeness
0.045
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)O)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)O)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-(3,4-dihydroxyphenyl)prop-2-enoate[(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-(3,4-dihydroxyphenyl)prop-2-enoateCHEMBL434389629647-90-1
Molecular Weight
918.8 g/mol
Molecular Formula
C40H54O24
Molecular Formula
C40H54O24
Num Rotatable Bonds
15