Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36361
- Core Entity Id
- 43610
- Source Entity Count
- 1
- Preferred Name
- Verbascose
- Name En
- Pubchem Id
- 441434
- Smiles Canonical
- C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OCC4C(C(C(C(O4)OC5(C(C(C(O5)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O
- Molecular Formula
- C30H52O26
- Molecular Weight
- 828.7200
- Inchikey
- FLUADVWHMHPUCG-SWPIJASHSA-N
- Inchi
- InChI=1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25+,26+,27+,28+,29-,30+/m1/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)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@]5([C@H]([C@@H]([C@H](O5)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O
- Cas Id
- 546-62-3
- Ob Score
- 3.0137
- Mol Logp
- -11.9230
- Num H Donors
- 17
- Num H Acceptors
- 26
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0770
- Polar Surface Area
- 427.0000
- Molecular Volume
- 510.0000
- Alogp
- -10.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Verbascose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Verbascose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Verbascose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Verbascose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
verbascose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
546-62-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
546-62-3
Role
alias
Source
HERB_v2
Preferred
No
Name
75493766S3
Role
alias
Source
HERB_v2
Preferred
No
Name
75493766S3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:28586
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:28586
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Verbascose
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Verbascose
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 208-905-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 208-905-4
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-75493766S3
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-75493766S3
Role
alias
Source
itcmdb_public
Preferred
No
Name
VERBASCOSE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
VERBASCOSE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Fructofuranosyl O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-alpha-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Fructofuranosyl O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-alpha-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
五色梅; 干地黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU SE MEI; GAN DI HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Lantana; Adhesive Rehmannia Dried Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol546-62-375493766S3CHEBI:28586D-VerbascoseEINECS 208-905-4UNII-75493766S3VERBASCOSE [MI]beta-D-Fructofuranosyl O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-alpha-D-glucopyranoside五色梅; 干地黄WU SE MEI; GAN DI HUANGCommon Lantana; Adhesive Rehmannia Dried Root
Cross References
Trusted external identifiers retained for this final record.
Cas
546-62-3
Herb
HBIN047820
Npass
NPC305307
Tcmid
22380
Tcmsp
MOL000848
Sym Map
SMIT03364
Pub Chem
441434
Tcmbank
TCMBANKIN049623TCMBANKIN057531
Etcm Ingredient
Verbascose
Itcmdb Generated
ITX-INGREDIENT-36EB82504CD6ITX-INGREDIENT-07E0E1F47353
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
-10
In Ch I
InChI=1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25+,26+,27+,28+,29-,30+/m1/s1
Mol Wt
828.7200000000012
Cas Id
546-62-3
Smiles
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OCC4C(C(C(C(O4)OC5(C(C(C(O5)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O
37 Flag
37
C Count
31
Mol Log P
-11.92300000000002
N Count
0
O Count
26
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
FLUADVWHMHPUCG-SWPIJASHSA-N
Ob Score
3.0137206923.0137213.014
Suppress
0
Tcm Name
五色梅; 干地黄
Tcm Name2
WU SE MEI; GAN DI HUANG
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/泽泻/structure/verbascose.mol2
Reference
2, 234
Num Hdonors
17
Tcm Name En
Common Lantana; Adhesive Rehmannia Dried Root
Num H Donors
17
Drug Likeness
0.077
Num Hacceptors
26
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)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@]5([C@H]([C@@H]([C@H](O5)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O
Molecule Weight
842.84
Num H Acceptors
26
Canonical Smiles
C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OCC4C(C(C(C(O4)OC5(C(C(C(O5)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O
Herb Alias Names
546-62-3D-VerbascoseVERBASCOSE [MI]EINECS 208-905-4UNII-75493766S3(2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triolCHEBI:2858675493766S3beta-D-Fructofuranosyl O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-alpha-D-glucopyranoside
Molecular Weight
828.270
Molecular Volume
510
Molecular Weight
828.72
Molecular Formula
C30H52O26
Molecular Formula
C30H52O26
Molecular Formula
C30H52O26
Num Rotatable Bonds
14
Num Rotatable Bonds
15
Molecular Polar Surface Area
427
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.077