Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9897
- Core Entity Id
- 14170
- Source Entity Count
- 1
- Preferred Name
- Ajacine
- Name En
- Pubchem Id
- 101667972
- Smiles Canonical
- CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C
- Molecular Formula
- C34H48N2O9
- Molecular Weight
- 628.7630
- Inchikey
- NUXFDCYXMLVOFU-AYBRVATOSA-N
- Inchi
- InChI=1S/C34H48N2O9/c1-7-36-16-31(17-45-29(38)19-10-8-9-11-22(19)35-18(2)37)13-12-24(42-4)33-21-14-20-23(41-3)15-32(39,25(21)26(20)43-5)34(40,30(33)36)28(44-6)27(31)33/h8-11,20-21,23-28,30,39-40H,7,12-17H2,1-6H3,(H,35,37)/t20-,21-,23+,24+,25-,26+,27-,28+,30+,31+,32-,33+,34-/m1/s1
- Isomeric Smiles
- CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.0941
- Num H Donors
- 3
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.3490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ajacine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ajacine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ajacine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ajacine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
509-17-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
509-17-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AJACINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
AJACINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Aconitane-7,8-diol, 4-(((2-(acetylamino)benzoyl)oxy)methyl)-20-ethyl-1,6,14,16-tetramethoxy-, (1alpha,6beta,14alpha,16eta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Aconitane-7,8-diol, 4-(((2-(acetylamino)benzoyl)oxy)methyl)-20-ethyl-1,6,14,16-tetramethoxy-, (1alpha,6beta,14alpha,16eta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
GP3SE3H2BB
Role
alias
Source
itcmdb_public
Preferred
No
Name
GP3SE3H2BB
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(Acetylanthraniloyl)lycoctonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-(Acetylanthraniloyl)lycoctonine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-ACETYLANTHRANILIC ACID ESTER
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-ACETYLANTHRANILIC ACID ESTER
Role
alias
Source
HERB_v2
Preferred
No
Name
Pontaconitine A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pontaconitine A
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-GP3SE3H2BB
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-GP3SE3H2BB
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-acetamidobenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-acetamidobenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
509-17-1AJACINE [MI]Aconitane-7,8-diol, 4-(((2-(acetylamino)benzoyl)oxy)methyl)-20-ethyl-1,6,14,16-tetramethoxy-, (1alpha,6beta,14alpha,16eta)-GP3SE3H2BBN-(Acetylanthraniloyl)lycoctonineN-ACETYLANTHRANILIC ACID ESTERPontaconitine AUNII-GP3SE3H2BB[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-acetamidobenzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014949
Tcmid
781
Tcm Id
12307123087100
Pub Chem
101667972
Tcmbank
TCMBANKIN002845
Etcm Ingredient
Ajacine
Itcmdb Generated
ITX-INGREDIENT-F25E74DE8177
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H48N2O9/c1-7-36-16-31(17-45-29(38)19-10-8-9-11-22(19)35-18(2)37)13-12-24(42-4)33-21-14-20-23(41-3)15-32(39,25(21)26(20)43-5)34(40,30(33)36)28(44-6)27(31)33/h8-11,20-21,23-28,30,39-40H,7,12-17H2,1-6H3,(H,35,37)/t20-,21-,23+,24+,25-,26+,27-,28+,30+,31+,32-,33+,34-/m1/s1
Mol Wt
628.7630000000003
Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C
Mol Log P
2.094100000000001
In Ch Ikey
NUXFDCYXMLVOFU-AYBRVATOSA-N
Num Hdonors
3
Drug Likeness
0.349
Num Hacceptors
10
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C
Herb Alias Names
Pontaconitine AUNII-GP3SE3H2BBGP3SE3H2BBN-(Acetylanthraniloyl)lycoctonine509-17-1AJACINE [MI]N-ACETYLANTHRANILIC ACID ESTER[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-acetamidobenzoateAconitane-7,8-diol, 4-(((2-(acetylamino)benzoyl)oxy)methyl)-20-ethyl-1,6,14,16-tetramethoxy-, (1alpha,6beta,14alpha,16eta)-
Molecular Weight
628.340
Molecular Weight
628.8 g/mol
Molecular Formula
C34H48N2O9
Molecular Formula
C34H48N2O9
Molecular Formula
C34H48N2O9
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.925
Quantitative Estimate Of Drug Likeness（Qed）
0.349