Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30745
- Core Entity Id
- 37354
- Source Entity Count
- 1
- Preferred Name
- Prostephanaberrine
- Name En
- Pubchem Id
- 129317196
- Smiles Canonical
- CN1CCC23C1(CC(C4=CC5=C(C=C42)OCO5)O)C(=O)C(=CC3)OC
- Molecular Formula
- C19H21NO5
- Molecular Weight
- 343.3790
- Inchikey
- AFTBFIOTWHPFTG-MJXNMMHHSA-N
- Inchi
- InChI=1S/C19H21NO5/c1-20-6-5-18-4-3-14(23-2)17(22)19(18,20)9-13(21)11-7-15-16(8-12(11)18)25-10-24-15/h3,7-8,13,21H,4-6,9-10H2,1-2H3/t13-,18+,19+/m0/s1
- Isomeric Smiles
- CN1CC[C@@]23[C@@]1(C[C@@H](C4=CC5=C(C=C42)OCO5)O)C(=O)C(=CC3)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.6676
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Prostephanaberrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Prostephanaberrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Prostephanaberrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Prostephanaberrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
千金藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIAN JIN TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Staphania
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Prostephanaberrine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Prostephanaberrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,11S,13S)-11-hydroxy-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo(11.4.3.01,13.02,10.04,8)icosa-2,4(8),9,15-tetraen-14-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,11S,13S)-11-hydroxy-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,15-tetraen-14-one
Role
alias
Source
HERB_v2
Preferred
No
Name
105608-27-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
105608-27-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962485
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962485
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0017094
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0017094
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40909629
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40909629
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9397
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9397
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1545
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1545
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
千金藤QIAN JIN TENGJapanese Staphania(-)-Prostephanaberrine(1R,11S,13S)-11-hydroxy-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo(11.4.3.01,13.02,10.04,8)icosa-2,4(8),9,15-tetraen-14-one(1R,11S,13S)-11-hydroxy-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,15-tetraen-14-one105608-27-3AKOS032962485CS-0017094DTXSID40909629FS-9397HY-N1545
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040888
Tcmid
17943
Pub Chem
129317196184517
Tcmbank
TCMBANKIN044346
Etcm Ingredient
Prostephanaberrine
Itcmdb Generated
ITX-INGREDIENT-483F54B008EF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H21NO5/c1-20-6-5-18-4-3-14(23-2)17(22)19(18,20)9-13(21)11-7-15-16(8-12(11)18)25-10-24-15/h3,7-8,13,21H,4-6,9-10H2,1-2H3/t13-,18+,19+/m0/s1
Mol Wt
343.3790000000001
Mol Log P
1.6676
In Ch Ikey
AFTBFIOTWHPFTG-MJXNMMHHSA-N
Tcm Name
千金藤
Tcm Name2
QIAN JIN TENG
Mol2 Path
/TCM_database/2007_3d_all/17957.mol2
Reference
3335
Num Hdonors
1
Tcm Name En
Japanese Staphania
Drug Likeness
0.837
Num Hacceptors
6
Isomeric Smiles
CN1CC[C@@]23[C@@]1(C[C@@H](C4=CC5=C(C=C42)OCO5)O)C(=O)C(=CC3)OC
Canonical Smiles
CN1CCC23C1(CC(C4=CC5=C(C=C42)OCO5)O)C(=O)C(=CC3)OC
Herb Alias Names
105608-27-3(1R,11S,13S)-11-hydroxy-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,15-tetraen-14-one(-)-Prostephanaberrine(1R,11S,13S)-11-hydroxy-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo(11.4.3.01,13.02,10.04,8)icosa-2,4(8),9,15-tetraen-14-oneDTXSID40909629HY-N1545AKOS032962485FS-9397CS-0017094
Molecular Weight
343.140
Molecular Weight
343.4 g/mol
Molecular Formula
C19H21NO5
Molecular Formula
C19H21NO5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.953
Quantitative Estimate Of Drug Likeness（Qed）
0.837