Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14800
- Core Entity Id
- 19615
- Source Entity Count
- 1
- Preferred Name
- Ciwujianoside c1
- Name En
- Pubchem Id
- 163950
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(=C)CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(O9)CO)O)O)C)O)O)O)CO)O)O)O
- Molecular Formula
- C52H82O21
- Molecular Weight
- 1043.2070
- Inchikey
- HMQSPQLUUHPGBG-MCVRKTBJSA-N
- Inchi
- InChI=1S/C52H82O21/c1-22-10-15-52(47(65)73-46-40(63)36(59)34(57)28(70-46)21-67-43-41(64)37(60)42(27(19-53)69-43)72-45-39(62)35(58)32(55)23(2)68-45)17-16-50(6)24(25(52)18-22)8-9-30-49(5)13-12-31(48(3,4)29(49)11-14-51(30,50)7)71-44-38(61)33(56)26(54)20-66-44/h8,23,25-46,53-64H,1,9-21H2,2-7H3/t23-,25-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,49-,50+,51+,52-/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@]45CCC(=C)C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@@H](C([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)C)O)O)O)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.8386
- Num H Donors
- 12
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ciwujianoside C1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ciwujianoside C1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ciwujianoside c1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ciwujianoside c1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ciwujianoside c1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
114906-73-9
Role
alias
Source
HERB_v2
Preferred
No
Name
114906-73-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(alpha-L-Arabinopyranosyloxy)-30-noroleana-12,20(29)-dien-28-oic acid O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-B-D-glucopyranosyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(alpha-L-Arabinopyranosyloxy)-30-noroleana-12,20(29)-dien-28-oic acid O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-B-D-glucopyranosyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
30-Noroleana-12,20(29)-dien-28-oic acid, 3-(alpha-L-arabinopyranosyloxy)-, 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
30-Noroleana-12,20(29)-dien-28-oic acid, 3-(alpha-L-arabinopyranosyloxy)-, 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
CS-0897303
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0897303
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-72245
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-72245
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301349016
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301349016
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12298
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12298
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
114906-73-93-(alpha-L-Arabinopyranosyloxy)-30-noroleana-12,20(29)-dien-28-oic acid O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-B-D-glucopyranosyl ester30-Noroleana-12,20(29)-dien-28-oic acid, 3-(alpha-L-arabinopyranosyloxy)-, O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester, (3beta)-CS-0897303DA-72245DTXSID301349016HY-N12298
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021026
Npass
NPC279610
Tcmid
3781
Sym Map
SMIT23030
Pub Chem
163950
Tcmbank
TCMBANKIN024612
Etcm Ingredient
Ciwujianoside C1
Itcmdb Generated
ITX-INGREDIENT-3478CFA63BCBITX-INGREDIENT-689B0646A179
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C52H82O21/c1-22-10-15-52(47(65)73-46-40(63)36(59)34(57)28(70-46)21-67-43-41(64)37(60)42(27(19-53)69-43)72-45-39(62)35(58)32(55)23(2)68-45)17-16-50(6)24(25(52)18-22)8-9-30-49(5)13-12-31(48(3,4)29(49)11-14-51(30,50)7)71-44-38(61)33(56)26(54)20-66-44/h8,23,25-46,53-64H,1,9-21H2,2-7H3/t23-,25-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,49-,50+,51+,52-/m0/s1
Mol Wt
1043.207
Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(=C)CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(O9)CO)O)O)C)O)O)O)CO)O)O)O
Mol Log P
-0.8385999999999887
Version
v2
In Ch Ikey
HMQSPQLUUHPGBG-MCVRKTBJSA-N
Suppress
0
Num Hdonors
12
Drug Likeness
0.072
Num Hacceptors
21
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@]45CCC(=C)C[C@H]4C6=CC[C@@H]7[C@]8(CC[C@@H](C([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)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(=C)CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)O)C)O)O)O)CO)O)O)O
Herb Alias Names
114906-73-93-(alpha-L-Arabinopyranosyloxy)-30-noroleana-12,20(29)-dien-28-oic acid O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-B-D-glucopyranosyl ester30-Noroleana-12,20(29)-dien-28-oic acid, 3-(alpha-L-arabinopyranosyloxy)-, O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester, (3beta)-DTXSID301349016HY-N12298DA-72245CS-0897303
Molecular Weight
1042.530
Molecular Formula
C52H82O21
Molecular Formula
C52H82O21
Molecular Formula
C52H82O21
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.041
Quantitative Estimate Of Drug Likeness（Qed）
0.072