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
- 9293
- Core Entity Id
- 13497
- Source Entity Count
- 1
- Preferred Name
- Abrusoside b
- Name En
- Pubchem Id
- 44575935
- Smiles Canonical
- CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C(=O)OC)O)O)O)C)C
- Molecular Formula
- C43H64O16
- Molecular Weight
- 836.9690
- Inchikey
- INCULGNJNLRUCH-IVXQMWAOSA-N
- Inchi
- InChI=1S/C43H64O16/c1-19-7-8-22(55-34(19)50)20(2)21-11-13-40(4)24-9-10-25-41(5,38(52)53)26(12-14-42(25)18-43(24,42)16-15-39(21,40)3)57-37-33(29(47)27(45)23(17-44)56-37)59-36-31(49)28(46)30(48)32(58-36)35(51)54-6/h7,20-33,36-37,44-49H,8-18H2,1-6H3,(H,52,53)/t20-,21+,22-,23+,24-,25-,26-,27+,28-,29-,30-,31+,32-,33+,36-,37-,39+,40-,41-,42+,43-/m0/s1
- Isomeric Smiles
- CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)OC)O)O)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 1.5781
- Num H Donors
- 7
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Abrusoside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Abrusoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Abrusoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
abrusoside b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL489990
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL489990
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL489990
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014266
Npass
NPC33434
Tcmid
32
Pub Chem
44575935
Tcmbank
TCMBANKIN046245
Etcm Ingredient
Abrusoside B
Itcmdb Generated
ITX-INGREDIENT-C92ED95D409F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C43H64O16/c1-19-7-8-22(55-34(19)50)20(2)21-11-13-40(4)24-9-10-25-41(5,38(52)53)26(12-14-42(25)18-43(24,42)16-15-39(21,40)3)57-37-33(29(47)27(45)23(17-44)56-37)59-36-31(49)28(46)30(48)32(58-36)35(51)54-6/h7,20-33,36-37,44-49H,8-18H2,1-6H3,(H,52,53)/t20-,21+,22-,23+,24-,25-,26-,27+,28-,29-,30-,31+,32-,33+,36-,37-,39+,40-,41-,42+,43-/m0/s1
Mol Wt
836.9690000000006
Smiles
CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C(=O)OC)O)O)O)C)C
Mol Log P
1.578100000000004
In Ch Ikey
INCULGNJNLRUCH-IVXQMWAOSA-N
Mol2 Path
/TCM_database/2007_3d_all/00032.mol2
Reference
660
Num Hdonors
7
Drug Likeness
0.129
Num Hacceptors
15
Isomeric Smiles
CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)OC)O)O)O)C)C
Canonical Smiles
CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C(=O)OC)O)O)O)C)C
Herb Alias Names
CHEMBL489990
Molecular Weight
836.420
Molecular Formula
C43H64O16
Molecular Formula
C43H64O16
Molecular Formula
C43H64O16
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.014
Quantitative Estimate Of Drug Likeness（Qed）
0.099