Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21112
- Core Entity Id
- 26653
- Source Entity Count
- 1
- Preferred Name
- Hederasaponin c
- Name En
- Pubchem Id
- 3037108
- Smiles Canonical
- CC(CC(CC(CC(CC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(CC(COC1CCC2(C(C1(C)CO)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C)O)O)[O-])O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O
- Molecular Formula
- C59H105O26-
- Molecular Weight
- 1230.4630
- Inchikey
- IFJAJFCNDQNDIM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C59H105O26/c1-26(61)18-27(62)19-28(63)20-29(64)21-33(66)38(68)40(70)42(72)44(74)46(76)48(78)50(80)52(82)51(81)49(79)47(77)45(75)43(73)41(71)39(69)34(67)22-30(65)24-85-37-11-12-55(4)35(56(37,5)25-60)10-13-58(7)36(55)9-8-31-32-23-54(2,3)14-16-59(32,53(83)84)17-15-57(31,58)6/h8,26-30,32-52,60-68,70-82H,9-25H2,1-7H3,(H,83,84)/q-1
- Isomeric Smiles
- CC(CC(CC(CC(CC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(CC(COC1CCC2(C(C1(C)CO)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C)O)O)[O-])O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -5.4915
- Num H Donors
- 23
- Num H Acceptors
- 25
- Num Rotatable Bonds
- 31
- Drug Likeness
- 0.0290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hederasaponin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hederasaponin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hederasaponin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
hederasaponin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
27013-76-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
27013-76-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Hederasaponine C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hederasaponine C
Role
alias
Source
HERB_v2
Preferred
No
Name
Hederasaponine C [French]
Role
alias
Source
HERB_v2
Preferred
No
Name
Hederasaponine C [French]
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 104796
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 104796
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
27013-76-9Hederasaponine CHederasaponine C [French]NSC 104796
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028904
Npass
NPC230336
Tcmid
9274
Pub Chem
3037108
Tcmbank
TCMBANKIN045530
Etcm Ingredient
Hederasaponin C
Itcmdb Generated
ITX-INGREDIENT-08D08B7084A7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C59H105O26/c1-26(61)18-27(62)19-28(63)20-29(64)21-33(66)38(68)40(70)42(72)44(74)46(76)48(78)50(80)52(82)51(81)49(79)47(77)45(75)43(73)41(71)39(69)34(67)22-30(65)24-85-37-11-12-55(4)35(56(37,5)25-60)10-13-58(7)36(55)9-8-31-32-23-54(2,3)14-16-59(32,53(83)84)17-15-57(31,58)6/h8,26-30,32-52,60-68,70-82H,9-25H2,1-7H3,(H,83,84)/q-1
Mol Wt
1230.463000000001
Smiles
CC(CC(CC(CC(CC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(CC(COC1CCC2(C(C1(C)CO)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C)O)O)[O-])O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O
Mol Log P
-5.491500000000001
In Ch Ikey
IFJAJFCNDQNDIM-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/09275.mol2
Reference
3530, 4222, 4545, 4993
Num Hdonors
23
Drug Likeness
0.029
Num Hacceptors
25
Isomeric Smiles
CC(CC(CC(CC(CC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(CC(COC1CCC2(C(C1(C)CO)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C)O)O)[O-])O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O
Canonical Smiles
CC(CC(CC(CC(CC(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(CC(COC1CCC2(C(C1(C)CO)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C)O)O)[O-])O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O
Herb Alias Names
Hederasaponine C [French]Hederasaponine CNSC 10479627013-76-9
Molecular Weight
1229.690
Molecular Formula
C59H105O26-
Molecular Formula
C59H105O26-
Molecular Formula
C59H105O26-
Num Rotatable Bonds
31
Fda Maximum Daily Dose (Fdamdd)
0.528
Quantitative Estimate Of Drug Likeness（Qed）
0.029