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: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7933
- Core Entity Id
- 11993
- Source Entity Count
- 1
- Preferred Name
- 6-o-veratroyl-catalpol
- Name En
- Pubchem Id
- 185862
- Smiles Canonical
- COC1=C(C=C(C=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC
- Molecular Formula
- C24H30O13
- Molecular Weight
- 526.4910
- Inchikey
- JPLOCWOFCUFHBG-PIAIVMLOSA-N
- Inchi
- InChI=1S/C24H30O13/c1-31-12-4-3-10(7-13(12)32-2)21(30)35-19-11-5-6-33-22(15(11)24(9-26)20(19)37-24)36-23-18(29)17(28)16(27)14(8-25)34-23/h3-7,11,14-20,22-23,25-29H,8-9H2,1-2H3/t11-,14-,15-,16-,17+,18-,19+,20+,22+,23+,24-/m1/s1
- Isomeric Smiles
- COC1=C(C=C(C=C1)C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- -1.7084
- Num H Donors
- 5
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-O-Veratroyl-catalpol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-o-veratroyl-catalpol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-o-veratroyl-catalpol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-o-veratroyl-catalpol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(Hexopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl 3,4-dimethoxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(Hexopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl 3,4-dimethoxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
56973-43-4
Role
alias
Source
HERB_v2
Preferred
No
Name
56973-43-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-O-Veratroyl Catalpol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-O-Veratroylcatalpol
Role
alias
Source
HERB_v2
Preferred
No
Name
6-O-Veratryl catalposide
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-O-Veratryl catalposide
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2059078
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2059078
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90972449
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90972449
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,4S,5S,6R,10S)-2-(Hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3,4-dimethoxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,4S,5S,6R,10S)-2-(Hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3,4-dimethoxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, 6-((3,4-dimethoxybenzoyl)oxy)-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, (1aS-(1aalpha,1bbeta.,2.beta,5abeta,6beta,6aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, 6-((3,4-dimethoxybenzoyl)oxy)-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, (1aS-(1aalpha,1bbeta.,2.beta,5abeta,6beta,6aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(Hexopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl 3,4-dimethoxybenzoate56973-43-46-O-Veratroyl Catalpol6-O-Veratroylcatalpol6-O-Veratryl catalposideCHEMBL2059078DTXSID90972449[(1S,2S,4S,5S,6R,10S)-2-(Hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3,4-dimethoxybenzoatebeta-D-Glucopyranoside, 6-((3,4-dimethoxybenzoyl)oxy)-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, (1aS-(1aalpha,1bbeta.,2.beta,5abeta,6beta,6aalpha))-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012731
Npass
NPC206815
Tcmid
22376
Pub Chem
185862
Tcmbank
TCMBANKIN038795
Etcm Ingredient
6-O-Veratroyl-catalpol
Itcmdb Generated
ITX-INGREDIENT-6DB27C87946C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H30O13/c1-31-12-4-3-10(7-13(12)32-2)21(30)35-19-11-5-6-33-22(15(11)24(9-26)20(19)37-24)36-23-18(29)17(28)16(27)14(8-25)34-23/h3-7,11,14-20,22-23,25-29H,8-9H2,1-2H3/t11-,14-,15-,16-,17+,18-,19+,20+,22+,23+,24-/m1/s1
Mol Wt
526.4910000000002
Smiles
COC1=C(C=C(C=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC
Mol Log P
-1.708399999999998
In Ch Ikey
JPLOCWOFCUFHBG-PIAIVMLOSA-N
Mol2 Path
/TCM_database/2007_3d_all/22392.mol2
Reference
4211
Num Hdonors
5
Drug Likeness
0.191
Num Hacceptors
13
Isomeric Smiles
COC1=C(C=C(C=C1)C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC
Canonical Smiles
COC1=C(C=C(C=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC
Herb Alias Names
6-O-Veratroylcatalpol56973-43-46-O-Veratroyl Catalpol[(1S,2S,4S,5S,6R,10S)-2-(Hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3,4-dimethoxybenzoate6-O-Veratryl catalposideCHEMBL2059078DTXSID909724492-(Hexopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl 3,4-dimethoxybenzoatebeta-D-Glucopyranoside, 6-((3,4-dimethoxybenzoyl)oxy)-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, (1aS-(1aalpha,1bbeta.,2.beta,5abeta,6beta,6aalpha))-
Molecular Weight
526.170
Molecular Weight
526.5 g/mol
Molecular Formula
C24H30O13
Molecular Formula
C24H30O13
Molecular Formula
C24H30O13
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.424
Quantitative Estimate Of Drug Likeness（Qed）
0.191