Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12074
- Core Entity Id
- 16588
- Source Entity Count
- 1
- Preferred Name
- Bayogenin 3-o-cellobioside
- Name En
- Pubchem Id
- 441910
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C
- Molecular Formula
- C42H68O15
- Molecular Weight
- 812.9910
- Inchikey
- GQPGGSOQFNPVJI-XXRVHFCASA-N
- Inchi
- InChI=1S/C42H68O15/c1-37(2)11-13-42(36(52)53)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)57-35-31(51)29(49)32(24(18-44)55-35)56-34-30(50)28(48)27(47)23(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53)/t21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1
- Isomeric Smiles
- C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.8252
- Num H Donors
- 10
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bayogenin 3-o-cellobioside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bayogenin 3-o-cellobioside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bayogenin 3-o-cellobioside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta-[O-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyloxy]-2beta,23-dihydroxyolean-12-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-[O-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyloxy]-2beta,23-dihydroxyolean-12-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
92622-05-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
92622-05-4
Role
alias
Source
HERB_v2
Preferred
No
Name
C08932
Role
alias
Source
HERB_v2
Preferred
No
Name
C08932
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2999
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2999
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80331667
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80331667
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27105921
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105921
Role
alias
Source
itcmdb_public
Preferred
No
Name
十二蕊商陆; 十蕊商陆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHI ER RUI SHANG LU; SHI RUI SHANG LU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Decapistil Pokeweed*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid3beta-[O-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyloxy]-2beta,23-dihydroxyolean-12-en-28-oic acid92622-05-4C08932CHEBI:2999DTXSID80331667Q27105921十二蕊商陆; 十蕊商陆SHI ER RUI SHANG LU; SHI RUI SHANG LUDecapistil Pokeweed*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017642
Npass
NPC320483
Tcmid
2179
Pub Chem
441910
Tcmbank
TCMBANKIN030969TCMBANKIN053970
Itcmdb Generated
ITX-INGREDIENT-D635301C8432
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H68O15/c1-37(2)11-13-42(36(52)53)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)57-35-31(51)29(49)32(24(18-44)55-35)56-34-30(50)28(48)27(47)23(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53)/t21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1
Mol Wt
812.9910000000007
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C
Mol Log P
0.825200000000003
In Ch Ikey
GQPGGSOQFNPVJI-XXRVHFCASA-N
Tcm Name
十二蕊商陆; 十蕊商陆
Tcm Name2
SHI ER RUI SHANG LU; SHI RUI SHANG LU
Mol2 Path
/TCM_database/2003_3d_all/816.mol2
Reference
658
Num Hdonors
10
Tcm Name En
Decapistil Pokeweed*
Drug Likeness
0.12
Num Hacceptors
14
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C
Herb Alias Names
92622-05-4(4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid3beta-[O-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyloxy]-2beta,23-dihydroxyolean-12-en-28-oic acidC08932CHEBI:2999DTXSID80331667Q27105921
Molecular Weight
813 g/mol
Molecular Formula
C42H68O15
Molecular Formula
C42H68O15
Num Rotatable Bonds
8