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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
- 30845
- Core Entity Id
- 37467
- Source Entity Count
- 1
- Preferred Name
- Pseudoaconine
- Name En
- Pubchem Id
- 78358520
- Smiles Canonical
- CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6O)O)OC)O)OC)OC)O)COC
- Molecular Formula
- C25H41NO8
- Molecular Weight
- 483.6020
- Inchikey
- WZGCQIYOKDLWMF-MNDTZMJDSA-N
- Inchi
- InChI=1S/C25H41NO8/c1-6-26-10-22(11-31-2)13(27)7-14(32-3)25-12-8-23(29)15(33-4)9-24(30,16(12)21(23)28)17(20(25)26)18(34-5)19(22)25/h12-21,27-30H,6-11H2,1-5H3/t12?,13?,14?,15-,16+,17?,18?,19+,20?,21?,22?,23-,24+,25?/m0/s1
- Isomeric Smiles
- CCN1CC2([C@H]3C(C4C1C3(C(CC2O)OC)C5C[C@@]6([C@H](C[C@]4([C@H]5C6O)O)OC)O)OC)COC
- Cas Id
- Ob Score
- Mol Logp
- -0.7582
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pseudoaconine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pseudoaconine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pseudoaconine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pseudoaconine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
38146-89-3
Role
alias
Source
HERB_v2
Preferred
No
Name
38146-89-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-21-00-02888 (Beilstein Handbook Reference)
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-21-00-02888 (Beilstein Handbook Reference)
Role
alias
Source
HERB_v2
Preferred
No
Name
Aconitane-3,8,13,14-tetrol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, (1-alpha,3-alpha,6-alpha,14-alpha,16-beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aconitane-3,8,13,14-tetrol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, (1-alpha,3-alpha,6-alpha,14-alpha,16-beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0057849
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0057849
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deoxyaconine
Role
alias
Source
HERB_v2
Preferred
No
Name
Deoxyaconine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
38146-89-34-21-00-02888 (Beilstein Handbook Reference)Aconitane-3,8,13,14-tetrol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, (1-alpha,3-alpha,6-alpha,14-alpha,16-beta)-BRN 0057849Deoxyaconine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041009
Npass
NPC273348
Tcmid
18002
Pub Chem
78358520
Tcmbank
TCMBANKIN043670
Etcm Ingredient
Pseudoaconine
Itcmdb Generated
ITX-INGREDIENT-A3FE0373F7F8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H41NO8/c1-6-26-10-22(11-31-2)13(27)7-14(32-3)25-12-8-23(29)15(33-4)9-24(30,16(12)21(23)28)17(20(25)26)18(34-5)19(22)25/h12-21,27-30H,6-11H2,1-5H3/t12?,13?,14?,15-,16+,17?,18?,19+,20?,21?,22?,23-,24+,25?/m0/s1
Mol Wt
483.6020000000003
Smiles
CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6O)O)OC)O)OC)OC)O)COC
Mol Log P
-0.7581999999999958
In Ch Ikey
WZGCQIYOKDLWMF-MNDTZMJDSA-N
Mol2 Path
/TCM_database/2007_3d_all/18016.mol2
Reference
2191, 2208
Num Hdonors
4
Drug Likeness
0.386
Num Hacceptors
9
Isomeric Smiles
CCN1CC2([C@H]3C(C4C1C3(C(CC2O)OC)C5C[C@@]6([C@H](C[C@]4([C@H]5C6O)O)OC)O)OC)COC
Canonical Smiles
CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6O)O)OC)O)OC)OC)O)COC
Herb Alias Names
Deoxyaconine38146-89-3BRN 00578494-21-00-02888 (Beilstein Handbook Reference)Aconitane-3,8,13,14-tetrol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, (1-alpha,3-alpha,6-alpha,14-alpha,16-beta)-
Molecular Weight
483.280
Molecular Weight
483.6 g/mol
Molecular Formula
C25H41NO8
Molecular Formula
C25H41NO8
Molecular Formula
C25H41NO8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.646
Quantitative Estimate Of Drug Likeness（Qed）
0.386