Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32334
- Core Entity Id
- 39131
- Source Entity Count
- 1
- Preferred Name
- Saikosaponin k
- Name En
- Pubchem Id
- 100962152
- Smiles Canonical
- CC1(CCC2(CCC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO)C
- Molecular Formula
- C54H88O22
- Molecular Weight
- 1089.2760
- Inchikey
- WOGQWUCNZXPTHJ-LTHQRLMZSA-N
- Inchi
- InChI=1S/C54H88O22/c1-49(2)14-16-54(23-58)17-15-52(6)24(25(54)18-49)8-9-31-51(5)12-11-32(50(3,4)30(51)10-13-53(31,52)7)74-48-44(76-46-42(68)38(64)34(60)27(20-56)71-46)40(66)36(62)29(73-48)22-69-47-43(39(65)35(61)28(21-57)72-47)75-45-41(67)37(63)33(59)26(19-55)70-45/h8-9,26-48,55-68H,10-23H2,1-7H3/t26-,27-,28-,29-,30+,31-,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47-,48+,51+,52-,53-,54-/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5(CC[C@]43C)CO)(C)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[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)CO)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
- Cas Id
- Ob Score
- 2.9405
- Mol Logp
- -1.6418
- Num H Donors
- 14
- Num H Acceptors
- 22
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Saikosaponin K
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Saikosaponin K
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Saikosaponin K
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Saikosaponin k
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Saikosaponin k
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
saikosaponin k
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042808
Tcmid
19135
Tcmsp
MOL004638
Sym Map
SMIT06524SMIT17534
Tcm Id
1305
Pub Chem
100962152
Tcmbank
TCMBANKIN008438
Etcm Ingredient
Saikosaponin K
Itcmdb Generated
ITX-INGREDIENT-3FF1A4536047
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C54H88O22/c1-49(2)14-16-54(23-58)17-15-52(6)24(25(54)18-49)8-9-31-51(5)12-11-32(50(3,4)30(51)10-13-53(31,52)7)74-48-44(76-46-42(68)38(64)34(60)27(20-56)71-46)40(66)36(62)29(73-48)22-69-47-43(39(65)35(61)28(21-57)72-47)75-45-41(67)37(63)33(59)26(19-55)70-45/h8-9,26-48,55-68H,10-23H2,1-7H3/t26-,27-,28-,29-,30+,31-,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47-,48+,51+,52-,53-,54-/m1/s1
Mol Wt
1089.276000000001
Smiles
CC1(CCC2(CCC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO)C
Mol Log P
-1.64179999999999
Version
v1,v2
In Ch Ikey
WOGQWUCNZXPTHJ-LTHQRLMZSA-N
Ob Score
2.9405122.9405122972.941
Suppress
1
Num Hdonors
14
Drug Likeness
0.092
Num Hacceptors
22
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5(CC[C@]43C)CO)(C)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[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)CO)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
Molecule Weight
913.23
Canonical Smiles
CC1(CCC2(CCC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO)C
Molecular Weight
1088.580
Molecular Weight
1089.3 g/mol
Molecular Formula
C54H88O22
Molecular Formula
C54H88O22
Molecular Formula
C54H88O22
Num Rotatable Bonds
13
Link Ingredient Id
6524.0
Fda Maximum Daily Dose (Fdamdd)
0.048
Quantitative Estimate Of Drug Likeness（Qed）
0.092