Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7574
- Core Entity Id
- 11601
- Source Entity Count
- 1
- Preferred Name
- 6-deoxycatalpol
- Name En
- Pubchem Id
- 129011855
- Smiles Canonical
- C1C2C=COC(C2C3(C1O3)CO)OC4C(C(C(C(O4)CO)O)O)O
- Molecular Formula
- C15H22O9
- Molecular Weight
- 346.3320
- Inchikey
- DHSHYQJABUIJDG-OVOMPRKXSA-N
- Inchi
- InChI=1S/C15H22O9/c16-4-7-10(18)11(19)12(20)14(22-7)23-13-9-6(1-2-21-13)3-8-15(9,5-17)24-8/h1-2,6-14,16-20H,3-5H2/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-/m0/s1
- Isomeric Smiles
- C1[C@@H]2C=CO[C@@H]([C@@H]2[C@@]3([C@H]1O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.5611
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Deoxycatalpol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
6-Deoxycatalpol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-Deoxycatalpol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-deoxycatalpol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-deoxycatalpol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-deoxycatalpol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
99499-99-7
Role
alias
Source
HERB_v2
Preferred
No
Name
99499-99-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Catalpol, 6-deoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Catalpol, 6-deoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
99499-99-7Catalpol, 6-deoxy-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012316
Tcmid
5158
Sym Map
SMIT14991
Tcm Id
7575
Pub Chem
12901185514729927
Tcmbank
TCMBANKIN046809
Etcm Ingredient
6-Deoxycatalpol
Itcmdb Generated
ITX-INGREDIENT-BAEBC6F6139A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H22O9/c16-4-7-10(18)11(19)12(20)14(22-7)23-13-9-6(1-2-21-13)3-8-15(9,5-17)24-8/h1-2,6-14,16-20H,3-5H2/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-/m0/s1
Mol Wt
346.3320000000001
Smiles
C1C2C=COC(C2C3(C1O3)CO)OC4C(C(C(C(O4)CO)O)O)O
Mol Log P
-2.561099999999998
Version
v1,v2
In Ch Ikey
DHSHYQJABUIJDG-OVOMPRKXSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/05159.mol2
Reference
2448
Num Hdonors
5
Drug Likeness
0.348
Num Hacceptors
9
Isomeric Smiles
C1[C@@H]2C=CO[C@@H]([C@@H]2[C@@]3([C@H]1O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Canonical Smiles
C1C2C=COC(C2C3(C1O3)CO)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
Catalpol, 6-deoxy-99499-99-7
Molecular Weight
346.130
Molecular Weight
346.33 g/mol
Molecule Formula
C15H22O9
Molecular Formula
C15H22O9
Molecular Formula
C15H22O9
Molecular Formula
C15H22O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.014
Quantitative Estimate Of Drug Likeness（Qed）
0.348