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
- 7846
- Core Entity Id
- 11895
- Source Entity Count
- 1
- Preferred Name
- Sinuatol
- Name En
- Pubchem Id
- 157148
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C=C(C3C2C=COC3OC4C(C(C(C(O4)CO)O)O)O)CO)O)O)O
- Molecular Formula
- C21H32O13
- Molecular Weight
- 492.4740
- Inchikey
- CPFVYIBUHVFULO-KVZRVIIFSA-N
- Inchi
- InChI=1S/C21H32O13/c1-8-12(24)13(25)15(27)19(31-8)33-21(7-23)17(29)14(26)16(28)20(34-21)32-18-11-9(4-5-30-18)2-3-10(11)6-22/h3-5,8-9,11-20,22-29H,2,6-7H2,1H3/t8-,9+,11-,12-,13+,14+,15+,16+,17-,18?,19-,20-,21-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@]2([C@H]([C@@H]([C@H]([C@H](O2)OC3[C@H]4[C@H](CC=C4CO)C=CO3)O)O)O)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.6005
- Num H Donors
- 8
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-o-alpha-l-rhamnopyranosylaucubin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-o-alpha-l-rhamnopyranosylaucubin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sinuatol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sinuatol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sinuatol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-O-alpha-L-Rhamnopyranosylaucubin
Role
alias
Source
HERB_v2
Preferred
No
Name
6-O-alpha-L-Rhamnopyranosylaucubin
Role
alias
Source
itcmdb_public
Preferred
No
Name
78053-02-8
Role
alias
Source
HERB_v2
Preferred
No
Name
78053-02-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
SINUATOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
SINUATOL
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, 5-((6-deoxy-alpha-L-mannopyranosyl)oxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)cyclopenta(c)pyran-1-yl, (1S,4aR,5S,7aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, 5-((6-deoxy-alpha-L-mannopyranosyl)oxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)cyclopenta(c)pyran-1-yl, (1S,4aR,5S,7aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6-o-alpha-l-rhamnopyranosylaucubin78053-02-8beta-D-Glucopyranoside, 5-((6-deoxy-alpha-L-mannopyranosyl)oxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)cyclopenta(c)pyran-1-yl, (1S,4aR,5S,7aS)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012633HBIN044119
Npass
NPC123685
Tcmid
1994439587
Pub Chem
157148
Tcmbank
TCMBANKIN049250
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H32O13/c1-8-12(24)13(25)15(27)19(31-8)33-21(7-23)17(29)14(26)16(28)20(34-21)32-18-11-9(4-5-30-18)2-3-10(11)6-22/h3-5,8-9,11-20,22-29H,2,6-7H2,1H3/t8-,9+,11-,12-,13+,14+,15+,16+,17-,18?,19-,20-,21-/m0/s1
Mol Wt
492.4740000000002
Smiles
CC1C(C(C(C(O1)OC2C=C(C3C2C=COC3OC4C(C(C(C(O4)CO)O)O)O)CO)O)O)O
Mol Log P
-3.600499999999996
In Ch Ikey
CPFVYIBUHVFULO-KVZRVIIFSA-N
Mol2 Path
/TCM_database/2007_3d_all/19960.mol2
Reference
5251
Num Hdonors
8
Drug Likeness
0.169
Num Hacceptors
13
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@]2([C@H]([C@@H]([C@H]([C@H](O2)OC3[C@H]4[C@H](CC=C4CO)C=CO3)O)O)O)CO)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2(C(C(C(C(O2)OC3C4C(CC=C4CO)C=CO3)O)O)O)CO)O)O)O
Herb Alias Names
SINUATOL78053-02-8beta-D-Glucopyranoside, 5-((6-deoxy-alpha-L-mannopyranosyl)oxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)cyclopenta(c)pyran-1-yl, (1S,4aR,5S,7aS)-
Molecular Formula
C21H32O13
Molecular Formula
C21H32O13
Num Rotatable Bonds
6