Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21330
- Core Entity Id
- 26896
- Source Entity Count
- 1
- Preferred Name
- Hernandoline
- Name En
- Pubchem Id
- 159966
- Smiles Canonical
- CN1CCC23C1(CCC4=C2C(=C(C=C4)OC)O)C(=C(C(=O)C3)OC)OC
- Molecular Formula
- C20H25NO5
- Molecular Weight
- 359.4220
- Inchikey
- XLWYWPDYNLZUJS-VQTJNVASSA-N
- Inchi
- InChI=1S/C20H25NO5/c1-21-10-9-19-11-13(22)17(25-3)18(26-4)20(19,21)8-7-12-5-6-14(24-2)16(23)15(12)19/h5-6,23H,7-11H2,1-4H3/t19-,20+/m0/s1
- Isomeric Smiles
- CN1CC[C@@]23[C@@]1(CCC4=C2C(=C(C=C4)OC)O)C(=C(C(=O)C3)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.1363
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hernandoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hernandoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hernandoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hernandoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,10S)-3-hydroxy-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,10S)-3-hydroxy-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
24148-86-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
24148-86-5
Role
alias
Source
HERB_v2
Preferred
No
Name
4-DEMETHYLHASUBANONINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-DEMETHYLHASUBANONINE
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxy-3,7,8-trimethoxy-17-methyl-7,8-didehydrohasubanan-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxy-3,7,8-trimethoxy-17-methyl-7,8-didehydrohasubanan-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Aknadinine
Role
alias
Source
HERB_v2
Preferred
No
Name
Aknadinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1098359
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1098359
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hasubanonine, O4-demethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hasubanonine, O4-demethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 135030
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 135030
Role
alias
Source
HERB_v2
Preferred
No
Name
V5XGU77PZ9
Role
alias
Source
HERB_v2
Preferred
No
Name
V5XGU77PZ9
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,10S)-3-hydroxy-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one24148-86-54-DEMETHYLHASUBANONINE4-hydroxy-3,7,8-trimethoxy-17-methyl-7,8-didehydrohasubanan-6-oneAknadinineCHEMBL1098359Hasubanonine, O4-demethyl-NSC 135030V5XGU77PZ9
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029176
Npass
NPC196231
Tcmid
9446
Pub Chem
159966
Tcmbank
TCMBANKIN040235
Etcm Ingredient
Hernandoline
Itcmdb Generated
ITX-INGREDIENT-69CF9C918B69
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H25NO5/c1-21-10-9-19-11-13(22)17(25-3)18(26-4)20(19,21)8-7-12-5-6-14(24-2)16(23)15(12)19/h5-6,23H,7-11H2,1-4H3/t19-,20+/m0/s1
Mol Wt
359.4220000000001
Smiles
CN1CCC23C1(CCC4=C2C(=C(C=C4)OC)O)C(=C(C(=O)C3)OC)OC
Mol Log P
2.1363
In Ch Ikey
XLWYWPDYNLZUJS-VQTJNVASSA-N
Mol2 Path
/TCM_database/2007_3d_all/09447.mol2
Reference
6, 1521
Num Hdonors
1
Drug Likeness
0.892
Num Hacceptors
6
Isomeric Smiles
CN1CC[C@@]23[C@@]1(CCC4=C2C(=C(C=C4)OC)O)C(=C(C(=O)C3)OC)OC
Canonical Smiles
CN1CCC23C1(CCC4=C2C(=C(C=C4)OC)O)C(=C(C(=O)C3)OC)OC
Herb Alias Names
Aknadinine24148-86-5V5XGU77PZ94-DEMETHYLHASUBANONINE(1S,10S)-3-hydroxy-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-oneCHEMBL1098359Hasubanonine, O4-demethyl-4-hydroxy-3,7,8-trimethoxy-17-methyl-7,8-didehydrohasubanan-6-oneNSC 135030
Molecular Weight
359.170
Molecular Weight
359.4 g/mol
Molecular Formula
C20H25NO5
Molecular Formula
C20H25NO5
Molecular Formula
C20H25NO5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.827
Quantitative Estimate Of Drug Likeness（Qed）
0.892