Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32315
- Core Entity Id
- 39108
- Source Entity Count
- 1
- Preferred Name
- Saikogenin q
- Name En
- Pubchem Id
- 5321061
- Smiles Canonical
- CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)CO)CCO
- Molecular Formula
- C31H50O5
- Molecular Weight
- 502.7360
- Inchikey
- QRALTRVPFMZBPD-XJZZXMDFSA-N
- Inchi
- InChI=1S/C31H50O5/c1-26(14-15-32)12-13-31(19-34)21(16-26)20-6-7-23-27(2)10-9-24(35)28(3,18-33)22(27)8-11-29(23,4)30(20,5)17-25(31)36/h6-7,22-25,32-36H,8-19H2,1-5H3/t22?,23?,24-,25-,26-,27-,28-,29+,30+,31?/m0/s1
- Isomeric Smiles
- C[C@]1(CCC2([C@H](C[C@@]3(C(=C2C1)C=CC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)C)O)CO)CCO
- Cas Id
- Ob Score
- Mol Logp
- 4.3671
- Num H Donors
- 5
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Saikogenin Q
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Saikogenin q
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Saikogenin q
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
saikogenin q
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042780
Npass
NPC92382
Tcmid
19121
Pub Chem
5321061
Tcmbank
TCMBANKIN046602
Etcm Ingredient
Saikogenin Q
Itcmdb Generated
ITX-INGREDIENT-21693C816F2A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H50O5/c1-26(14-15-32)12-13-31(19-34)21(16-26)20-6-7-23-27(2)10-9-24(35)28(3,18-33)22(27)8-11-29(23,4)30(20,5)17-25(31)36/h6-7,22-25,32-36H,8-19H2,1-5H3/t22?,23?,24-,25-,26-,27-,28-,29+,30+,31?/m0/s1
Mol Wt
502.7360000000004
Smiles
CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)CO)CCO
Mol Log P
4.367100000000007
In Ch Ikey
QRALTRVPFMZBPD-XJZZXMDFSA-N
Mol2 Path
/TCM_database/2007_3d_all/19136.mol2
Reference
327, 1521, 2247
Num Hdonors
5
Drug Likeness
0.393
Num Hacceptors
5
Isomeric Smiles
C[C@]1(CCC2([C@H](C[C@@]3(C(=C2C1)C=CC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)C)O)CO)CCO
Canonical Smiles
CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)CO)CCO
Molecular Weight
502.370
Molecular Formula
C31H50O5
Molecular Formula
C31H50O5
Molecular Formula
C31H50O5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.988
Quantitative Estimate Of Drug Likeness（Qed）
0.393