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
- 37000
- Core Entity Id
- 44327
- Source Entity Count
- 1
- Preferred Name
- Yixinoside b
- Name En
- Pubchem Id
- 5315399
- Smiles Canonical
- CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(C(CC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)O)C)O)C
- Molecular Formula
- C42H72O14
- Molecular Weight
- 801.0240
- Inchikey
- QKTNQAUUIROCPR-QSHQHUFDSA-N
- Inchi
- InChI=1S/C42H72O14/c1-20(2)10-9-13-41(7,52)21-11-14-40(6)29(21)22(45)16-26-39(40,5)15-12-25-38(3,4)28(17-27(46)42(25,26)8)55-37-35(33(50)31(48)24(19-44)54-37)56-36-34(51)32(49)30(47)23(18-43)53-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21?,22?,23-,24-,25?,26?,27?,28?,29?,30-,31-,32+,33+,34-,35-,36+,37+,39?,40?,41?,42?/m1/s1
- Isomeric Smiles
- CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(C(CC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)O)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.1198
- Num H Donors
- 10
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Yixinoside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Yixinoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Yixinoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
yixinoside b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048636
Npass
NPC150067
Tcmid
22898
Pub Chem
5315399
Tcmbank
TCMBANKIN022779
Etcm Ingredient
Yixinoside B
Itcmdb Generated
ITX-INGREDIENT-B5501ABD5C33
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H72O14/c1-20(2)10-9-13-41(7,52)21-11-14-40(6)29(21)22(45)16-26-39(40,5)15-12-25-38(3,4)28(17-27(46)42(25,26)8)55-37-35(33(50)31(48)24(19-44)54-37)56-36-34(51)32(49)30(47)23(18-43)53-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21?,22?,23-,24-,25?,26?,27?,28?,29?,30-,31-,32+,33+,34-,35-,36+,37+,39?,40?,41?,42?/m1/s1
Mol Wt
801.0240000000006
Smiles
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(C(CC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)O)C)O)C
Mol Log P
1.119800000000003
In Ch Ikey
QKTNQAUUIROCPR-QSHQHUFDSA-N
Num Hdonors
10
Drug Likeness
0.11
Num Hacceptors
14
Isomeric Smiles
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(C(CC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)O)C)O)C
Canonical Smiles
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(C(CC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)O)C)O)C
Molecular Weight
800.490
Molecular Formula
C42H72O14
Molecular Formula
C42H72O14
Molecular Formula
C42H72O14
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.053
Quantitative Estimate Of Drug Likeness（Qed）
0.110