ITCMDBv1
IngredientID 10681

Anabellamide

C32H30N2O4

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 3Ingredient: 1Target: 2Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10681
Core Entity Id
15034
Source Entity Count
1
Preferred Name
Anabellamide
Name En
Pubchem Id
173952
Smiles Canonical
c1([H])c([H])c(C([H])([H])[C@]([H])(N([H])C(=O)c2c([H])c([H])c([H])c([H])c2[H])C(=O)OC([H])([H])[C@](N([H])C(=O)c3c([H])c([H])c([H])c([H])c3[H])([H])C([H])([H])c4c([H])c([H])c([H])c([H])c4[H])c([H])c( [H])c1[H]
Molecular Formula
C32H30N2O4
Molecular Weight
506.6020
Inchikey
CVULDJMCSSACEO-VMPREFPWSA-N
Inchi
InChI=1S/C32H30N2O4/c35-30(26-17-9-3-10-18-26)33-28(21-24-13-5-1-6-14-24)23-38-32(37)29(22-25-15-7-2-8-16-25)34-31(36)27-19-11-4-12-20-27/h1-20,28-29H,21-23H2,(H,33,35)(H,34,36)/t28-,29-/m0/s1
Isomeric Smiles
C1=CC=C(C=C1)C[C@@H](COC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)NC(=O)C4=CC=CC=C4
Cas Id
Ob Score
Mol Logp
4.6122
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
11
Drug Likeness
0.2910
Polar Surface Area
84.0000
Molecular Volume
335.0000
Alogp
6.0000

Names

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

Name
(-)-anabellamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-anabellamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Anabellamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anabellamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
刘寄奴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Herba Artemisiae Anomalae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2H4MD59YVT
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H4MD59YVT
Role
alias
Source
HERB_v2
Preferred
No
Name
63631-36-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
63631-36-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Asperphenamate
Role
alias
Source
HERB_v2
Preferred
No
Name
Asperphenamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Auranamide
Role
alias
Source
HERB_v2
Preferred
No
Name
Auranamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Benzoylphenylalanine-2-benzamido-3-phenyl propyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Benzoylphenylalanine-2-benzamido-3-phenyl propyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 306231
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 306231
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-2H4MD59YVT
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-2H4MD59YVT
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S)-2-benzamido-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S)-2-benzamido-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
asjanin
Role
alias
Source
HERB_v2
Preferred
No
Name
asjanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
LIU JI NU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Diverse Worm-wood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(?)-auranamide
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-anabellamide刘寄奴Herba Artemisiae Anomalae2H4MD59YVT63631-36-7AsperphenamateAuranamideN-Benzoylphenylalanine-2-benzamido-3-phenyl propyl esterNSC 306231UNII-2H4MD59YVT[(2S)-2-benzamido-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoateasjanin8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinalLIU JI NUDiverse Worm-wood(?)-auranamide

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN015961HBIN017351
Npass
NPC210950
Tcmid
11262006
Pub Chem
173952
Tcmbank
TCMBANKIN009604TCMBANKIN046280TCMBANKIN058333
Etcm Ingredient
(-)-anabellamide
Itcmdb Generated
ITX-INGREDIENT-70511FBB0E2EITX-INGREDIENT-91D3FCD26990

Attributes

Merged source attributes and domain-specific metadata.

Alog P
6
In Ch I
InChI=1S/C32H30N2O4/c35-30(26-17-9-3-10-18-26)33-28(21-24-13-5-1-6-14-24)23-38-32(37)29(22-25-15-7-2-8-16-25)34-31(36)27-19-11-4-12-20-27/h1-20,28-29H,21-23H2,(H,33,35)(H,34,36)/t28-,29-/m0/s1
Mol Wt
506.6020000000001
Smiles
c1([H])c([H])c(C([H])([H])[C@]([H])(N([H])C(=O)c2c([H])c([H])c([H])c([H])c2[H])C(=O)OC([H])([H])[C@](N([H])C(=O)c3c([H])c([H])c([H])c([H])c3[H])([H])C([H])([H])c4c([H])c([H])c([H])c([H])c4[H])c([H])c( [H])c1[H]
37 Flag
37
C Count
32
Mol Log P
4.612200000000003
N Count
2
O Count
4
P Count
0
S Count
0
In Ch Ikey
CVULDJMCSSACEO-VMPREFPWSA-N
Tcm Name
刘寄奴
Tcm Name2
LIU JI NU
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/刘寄奴/Structure/(-)-anabellamide.mol2
Reference
660
Num Hdonors
2
Tcm Name En
Herba Artemisiae Anomalae
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
3.活血疗伤药(9-9)
Num H Donors
2
Drug Likeness
0.291
Num Hacceptors
4
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Isomeric Smiles
C1=CC=C(C=C1)C[C@@H](COC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)NC(=O)C4=CC=CC=C4
Num H Acceptors
4
Canonical Smiles
C1=CC=C(C=C1)CC(COC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)NC(=O)C4=CC=CC=C4
Herb Alias Names
Asperphenamate63631-36-7Auranamideasjanin2H4MD59YVTUNII-2H4MD59YVT[(2S)-2-benzamido-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoateNSC 306231N-Benzoylphenylalanine-2-benzamido-3-phenyl propyl ester
Molecular Weight
506.220
Molecular Volume
335
Molecular Weight
507
Molecular Formula
C32H30N2O4
Molecular Formula
C32H30N2O4
Molecular Formula
C32H30N2O4
Num Rotatable Bonds
11
Num Rotatable Bonds
12
Molecular Polar Surface Area
84
Fda Maximum Daily Dose (Fdamdd)
0.294
Quantitative Estimate Of Drug Likeness（Qed）
0.291