Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21015
- Core Entity Id
- 26543
- Source Entity Count
- 1
- Preferred Name
- Hapepunine
- Name En
- Pubchem Id
- 131801350
- Smiles Canonical
- CC1CCC(N(C1)C)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)O
- Molecular Formula
- C28H47NO2
- Molecular Weight
- 429.6890
- Inchikey
- QFHXSIDXKCKLAC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C28H47NO2/c1-17-6-9-24(29(5)16-17)18(2)26-25(31)15-23-21-8-7-19-14-20(30)10-12-27(19,3)22(21)11-13-28(23,26)4/h7,17-18,20-26,30-31H,6,8-16H2,1-5H3
- Isomeric Smiles
- CC1CCC(N(C1)C)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 5.2635
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hapepunine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hapepunine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hapepunine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hapepunine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hapepunine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hapepunine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
黑百合
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HEI BAI HE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kamchatka Fritillary
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,8S,9S,10R,13S,14S,16S)-17-[(1S)-1-(1,5-dimethylpiperidin-2-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,8S,9S,10R,13S,14S,16S)-17-[(1S)-1-(1,5-dimethylpiperidin-2-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
Role
alias
Source
SymMap_v2
Preferred
No
Name
17-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
17-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
68422-01-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
68422-01-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
68422-01-5
Role
alias
Source
HERB_v2
Preferred
No
Name
68422-01-5
Role
alias
Source
TCMBank
Preferred
No
Name
AC1O3DF4
Role
alias
Source
TCMBank
Preferred
No
Name
AC1O3DF4
Role
alias
Source
SymMap_v2
Preferred
No
Name
BCP11488
Role
alias
Source
itcmdb_public
Preferred
No
Name
BCP11488
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229134
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229134
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-64022
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-64022
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黑百合HEI BAI HEKamchatka Fritillary(3S,8S,9S,10R,13S,14S,16S)-17-[(1S)-1-(1,5-dimethylpiperidin-2-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol17-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol68422-01-5AC1O3DF4BCP11488CHEBI:229134DA-64022
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028786
Tcmid
9219
Sym Map
SMIT15703
Tcm Id
3868
Pub Chem
13180135078407192
Tcmbank
TCMBANKIN045336
Etcm Ingredient
Hapepunine
Itcmdb Generated
ITX-INGREDIENT-B1B8D46DF13B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C28H47NO2/c1-17-6-9-24(29(5)16-17)18(2)26-25(31)15-23-21-8-7-19-14-20(30)10-12-27(19,3)22(21)11-13-28(23,26)4/h7,17-18,20-26,30-31H,6,8-16H2,1-5H3
Mol Wt
429.6890000000002
Mol Log P
5.263500000000008
Version
v1,v2
In Ch Ikey
QFHXSIDXKCKLAC-UHFFFAOYSA-N
Suppress
0
Tcm Name
黑百合
Tcm Name2
HEI BAI HE
Mol2 Path
/TCM_database/2007_3d_all/09220.mol2
Reference
2201
Num Hdonors
2
Tcm Name En
Kamchatka Fritillary
Drug Likeness
0.588
Num Hacceptors
3
Isomeric Smiles
CC1CCC(N(C1)C)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)O
Canonical Smiles
CC1CCC(N(C1)C)C(C)C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)O
Herb Alias Names
68422-01-517-[1-(1,5-dimethylpiperidin-2-yl)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diolCHEBI:229134BCP11488DA-64022
Molecular Weight
429.360
Molecular Weight
429.7 g/mol
Molecule Formula
C27H47NO2
Molecular Formula
C28H47NO2
Molecular Formula
C28H47NO2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.920
Quantitative Estimate Of Drug Likeness（Qed）
0.588