Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15661
- Core Entity Id
- 20574
- Source Entity Count
- 1
- Preferred Name
- Cussonoside b
- Name En
- Pubchem Id
- 169187
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)O)C)(C)C)O)O)O)CO)O)O)O
- Molecular Formula
- C48H78O17
- Molecular Weight
- 927.1350
- Inchikey
- QDUNASUIHMLOJM-VYEWMGKISA-N
- Inchi
- InChI=1S/C48H78O17/c1-22-30(51)32(53)35(56)40(61-22)64-38-25(20-49)62-39(37(58)34(38)55)60-21-26-31(52)33(54)36(57)41(63-26)65-42(59)48-17-15-43(2,3)19-24(48)23-9-10-28-45(6)13-12-29(50)44(4,5)27(45)11-14-47(28,8)46(23,7)16-18-48/h9,22,24-41,49-58H,10-21H2,1-8H3/t22-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,45-,46+,47+,48-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.1681
- Num H Donors
- 10
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cussonoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cussonoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cussonoside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
30688-36-9
Role
alias
Source
HERB_v2
Preferred
No
Name
30688-36-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50322753
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50322753
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1171448
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1171448
Role
alias
Source
HERB_v2
Preferred
No
Name
Cirensenoside O
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cirensenoside O
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201317602
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201317602
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-28-oic acid, 3-hydroxy-, O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester, (3beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-en-28-oic acid, 3-hydroxy-, O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester, (3beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleanolic acid 28-O-(rhamnopyranosyl(1-4)glucopyranosyl(1-6))glucopyranosyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleanolic acid-28-O-(rhamnopyranosyl(1-4)glucopyranosyl(1-6))glucopyranosyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
30688-36-9BDBM50322753CHEMBL1171448Cirensenoside ODTXSID201317602Olean-12-en-28-oic acid, 3-hydroxy-, O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester, (3beta)-Oleanolic acid 28-O-(rhamnopyranosyl(1-4)glucopyranosyl(1-6))glucopyranosyl esterOleanolic acid-28-O-(rhamnopyranosyl(1-4)glucopyranosyl(1-6))glucopyranosyl ester[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022035
Npass
NPC104071
Tcmid
39993
Pub Chem
169187
Tcmbank
TCMBANKIN002095TCMBANKIN060226
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C48H78O17/c1-22-30(51)32(53)35(56)40(61-22)64-38-25(20-49)62-39(37(58)34(38)55)60-21-26-31(52)33(54)36(57)41(63-26)65-42(59)48-17-15-43(2,3)19-24(48)23-9-10-28-45(6)13-12-29(50)44(4,5)27(45)11-14-47(28,8)46(23,7)16-18-48/h9,22,24-41,49-58H,10-21H2,1-8H3/t22-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,45-,46+,47+,48-/m0/s1
Mol Wt
927.1350000000001
Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)O)C)(C)C)O)O)O)CO)O)O)O
Mol Log P
1.168100000000007
In Ch Ikey
QDUNASUIHMLOJM-VYEWMGKISA-N
Num Hdonors
10
Drug Likeness
0.121
Num Hacceptors
17
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)O)C)(C)C)O)O)O)CO)O)O)O
Herb Alias Names
Cirensenoside O30688-36-9CHEMBL1171448[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylateDTXSID201317602BDBM50322753Oleanolic acid 28-O-(rhamnopyranosyl(1-4)glucopyranosyl(1-6))glucopyranosyl esterOleanolic acid-28-O-(rhamnopyranosyl(1-4)glucopyranosyl(1-6))glucopyranosyl esterOlean-12-en-28-oic acid, 3-hydroxy-, O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester, (3beta)-
Molecular Weight
927.1 g/mol
Molecular Formula
C48H78O17
Molecular Formula
C48H78O17
Num Rotatable Bonds
8