Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30744
- Core Entity Id
- 37353
- Source Entity Count
- 1
- Preferred Name
- Prostephabyssine
- Name En
- Pubchem Id
- 21593990
- Smiles Canonical
- CN1CCC23C14CC(C5=C2C(=C(C=C5)OC)O)OC4(C(=CC3)OC)O
- Molecular Formula
- C19H23NO5
- Molecular Weight
- 345.3950
- Inchikey
- MLEYOIRGICHLGN-PZGXJPJSSA-N
- Inchi
- InChI=1S/C19H23NO5/c1-20-9-8-17-7-6-14(24-3)19(22)18(17,20)10-13(25-19)11-4-5-12(23-2)16(21)15(11)17/h4-6,13,21-22H,7-10H2,1-3H3/t13-,17+,18-,19-/m0/s1
- Isomeric Smiles
- CN1CC[C@@]23[C@]14C[C@@H](C5=C2C(=C(C=C5)OC)O)O[C@]4(C(=CC3)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 1.8105
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Prostephabyssine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Prostephabyssine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Prostephabyssine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
prostephabyssine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,8S,10S,11R)-4,12-dimethoxy-17-methyl-18-oxa-17-azapentacyclo(8.4.3.18,11.01,10.02,7)octadeca-2(7),3,5,12-tetraene-3,11-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,8S,10S,11R)-4,12-dimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5,12-tetraene-3,11-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
36871-88-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
36871-88-2
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50316552
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50316552
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1096482
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1096482
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,8S,10S,11R)-4,12-dimethoxy-17-methyl-18-oxa-17-azapentacyclo(8.4.3.18,11.01,10.02,7)octadeca-2(7),3,5,12-tetraene-3,11-diol(1R,8S,10S,11R)-4,12-dimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5,12-tetraene-3,11-diol36871-88-2BDBM50316552CHEMBL1096482
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040887
Npass
NPC99179
Tcmid
17942
Pub Chem
21593990
Tcmbank
TCMBANKIN038537
Etcm Ingredient
Prostephabyssine
Itcmdb Generated
ITX-INGREDIENT-CD9832F3E1CE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H23NO5/c1-20-9-8-17-7-6-14(24-3)19(22)18(17,20)10-13(25-19)11-4-5-12(23-2)16(21)15(11)17/h4-6,13,21-22H,7-10H2,1-3H3/t13-,17+,18-,19-/m0/s1
Mol Wt
345.3950000000001
Smiles
CN1CCC23C14CC(C5=C2C(=C(C=C5)OC)O)OC4(C(=CC3)OC)O
Mol Log P
1.8105
In Ch Ikey
MLEYOIRGICHLGN-PZGXJPJSSA-N
Mol2 Path
/TCM_database/2007_3d_all/17956.mol2
Reference
3333, 3334
Num Hdonors
2
Drug Likeness
0.852
Num Hacceptors
6
Isomeric Smiles
CN1CC[C@@]23[C@]14C[C@@H](C5=C2C(=C(C=C5)OC)O)O[C@]4(C(=CC3)OC)O
Canonical Smiles
CN1CCC23C14CC(C5=C2C(=C(C=C5)OC)O)OC4(C(=CC3)OC)O
Herb Alias Names
CHEMBL1096482(1R,8S,10S,11R)-4,12-dimethoxy-17-methyl-18-oxa-17-azapentacyclo(8.4.3.18,11.01,10.02,7)octadeca-2(7),3,5,12-tetraene-3,11-diol(1R,8S,10S,11R)-4,12-dimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5,12-tetraene-3,11-diolBDBM5031655236871-88-2
Molecular Weight
345.160
Molecular Weight
345.4 g/mol
Molecular Formula
C19H23NO5
Molecular Formula
C19H23NO5
Molecular Formula
C19H23NO5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.919
Quantitative Estimate Of Drug Likeness（Qed）
0.852