ITCMDBv1
IngredientID 7235

(5s)-5-carboxystrictosidine

C28H34N2O11

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7235
Core Entity Id
11224
Source Entity Count
1
Preferred Name
(5s)-5-carboxystrictosidine
Name En
Pubchem Id
10483216
Smiles Canonical
COC(=O)C1=COC(C(C1CC2C3=C(CC(N2)C(=O)O)C4=CC=CC=C4N3)C=C)OC5C(C(C(C(O5)CO)O)O)O
Molecular Formula
C28H34N2O11
Molecular Weight
574.5830
Inchikey
LHKZIVMTXZLOTP-RMKGEEGASA-N
Inchi
InChI=1S/C28H34N2O11/c1-3-12-14(8-18-21-15(9-19(29-18)25(35)36)13-6-4-5-7-17(13)30-21)16(26(37)38-2)11-39-27(12)41-28-24(34)23(33)22(32)20(10-31)40-28/h3-7,11-12,14,18-20,22-24,27-34H,1,8-10H2,2H3,(H,35,36)/t12-,14+,18+,19+,20-,22-,23+,24-,27+,28+/m1/s1
Isomeric Smiles
COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(C[C@H](N2)C(=O)O)C4=CC=CC=C4N3)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Cas Id
Ob Score
Mol Logp
-0.1539
Num H Donors
7
Num H Acceptors
11
Num Rotatable Bonds
8
Drug Likeness
0.1630
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(5S)-5-Carboxystrictosidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(5s)-5-carboxystrictosidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(5s)-5-carboxystrictosidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5s)-5-carboxystrictosidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-5-Carboxystrictosidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
34371-47-6
Role
alias
Source
HERB_v2
Preferred
No
Name
34371-47-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
5(S)-5-Carboxystrictosidine
Role
alias
Source
HERB_v2
Preferred
No
Name
5(S)-5-Carboxystrictosidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Carboxystrictosidine
Role
alias
Source
HERB_v2
Preferred
No
Name
5beta-Carboxy-3-isovincoside
Role
alias
Source
HERB_v2
Preferred
No
Name
5beta-Carboxy-3-isovincoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
5beta-Carboxystrictosidine
Role
alias
Source
HERB_v2
Preferred
No
Name
5beta-Carboxystrictosidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carboxystrictosidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Carboxystrictosidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
DD33P75ZZV
Role
alias
Source
HERB_v2
Preferred
No
Name
DD33P75ZZV
Role
alias
Source
itcmdb_public
Preferred
No
Name
Strictosidine, 5beta-carboxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Strictosidine, 5beta-carboxy-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-5-Carboxystrictosidine34371-47-65(S)-5-Carboxystrictosidine5-Carboxystrictosidine5beta-Carboxy-3-isovincoside5beta-CarboxystrictosidineCarboxystrictosidineDD33P75ZZVStrictosidine, 5beta-carboxy-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011927
Tcmid
3184
Pub Chem
1048321653463172
Tcmbank
TCMBANKIN038427
Etcm Ingredient
(5S)-5-Carboxystrictosidine
Itcmdb Generated
ITX-INGREDIENT-F7C9B526967C

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C28H34N2O11/c1-3-12-14(8-18-21-15(9-19(29-18)25(35)36)13-6-4-5-7-17(13)30-21)16(26(37)38-2)11-39-27(12)41-28-24(34)23(33)22(32)20(10-31)40-28/h3-7,11-12,14,18-20,22-24,27-34H,1,8-10H2,2H3,(H,35,36)/t12-,14+,18+,19+,20-,22-,23+,24-,27+,28+/m1/s1
Mol Wt
574.5830000000004
Smiles
COC(=O)C1=COC(C(C1CC2C3=C(CC(N2)C(=O)O)C4=CC=CC=C4N3)C=C)OC5C(C(C(C(O5)CO)O)O)O
Mol Log P
-0.1538999999999986
In Ch Ikey
LHKZIVMTXZLOTP-RMKGEEGASA-N
Mol2 Path
/TCM_database/2007_3d_all/03184.mol2
Reference
3014, 4303
Num Hdonors
7
Drug Likeness
0.163
Num Hacceptors
11
Isomeric Smiles
COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(C[C@H](N2)C(=O)O)C4=CC=CC=C4N3)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Canonical Smiles
COC(=O)C1=COC(C(C1CC2C3=C(CC(N2)C(=O)O)C4=CC=CC=C4N3)C=C)OC5C(C(C(C(O5)CO)O)O)O
Herb Alias Names
5-CarboxystrictosidineCarboxystrictosidine34371-47-6(-)-5-Carboxystrictosidine5(S)-5-CarboxystrictosidineDD33P75ZZV5beta-Carboxystrictosidine5beta-Carboxy-3-isovincosideStrictosidine, 5beta-carboxy-
Molecular Weight
574.220
Molecular Weight
574.6 g/mol
Molecular Formula
C28H34N2O11
Molecular Formula
C28H34N2O11
Molecular Formula
C28H34N2O11
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.978
Quantitative Estimate Of Drug Likeness（Qed）
0.163