ITCMDBv1
IngredientID 21702

Hupehenisine

C27H41NO3

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Relationship Network

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Herb: 2Ingredient: 1Target: 5Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21702
Core Entity Id
27308
Source Entity Count
1
Preferred Name
Hupehenisine
Name En
Pubchem Id
176013
Smiles Canonical
CC1CC2C(C(C3(O2)CCC4C5CCC6CC(CCC6(C5C(=O)C4=C3C)C)O)C)NC1
Molecular Formula
C27H41NO3
Molecular Weight
427.6290
Inchikey
YQGYDJYDIWCHOB-YPPUOXSUSA-N
Inchi
InChI=1S/C27H41NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h14,16-21,23-24,28-29H,5-13H2,1-4H3/t14-,16+,17-,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1
Isomeric Smiles
C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O)C)NC1
Cas Id
105814-56-0
Ob Score
Mol Logp
4.2608
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
0.6060
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Hupehenisine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hupehenisine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hupehenisine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hupehenisine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hupehenisine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hupehenisine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
湖北贝母
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU BEI BEI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hupeh Fritillary
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,3'R,3'aS,4aS,6'S,6aS,6bS,7'aR,9R,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,3'R,3'aS,4aS,6'S,6aS,6bS,7'aR,9R,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,5alpha,23beta)-17,23-Epoxy-5,6-dihydro-3-hydroxyveratraman-11-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,5alpha,23beta)-17,23-Epoxy-5,6-dihydro-3-hydroxyveratraman-11-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
105814-56-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
105814-56-0
Role
alias
Source
HERB_v2
Preferred
No
Name
22,27-Imino-17,23-ozido-5,6-dihydrojerv-12-en-11-oxo-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
22,27-Imino-17,23-ozido-5,6-dihydrojerv-12-en-11-oxo-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-5,6-dihydro-17,23-epoxyveratraman-11-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-5,6-dihydro-17,23-epoxyveratraman-11-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2296486
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2296486
Role
alias
Source
HERB_v2
Preferred
No
Name
DIHYDROJERVINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
DIHYDROJERVINE
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50909751
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50909751
Role
alias
Source
HERB_v2
Preferred
No
Name
Hupehanisine
Role
alias
Source
HERB_v2
Preferred
No
Name
Hupehanisine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Songbeisine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
songbeisine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,3'S,3'aS,4aS,6'S,6aS,6bS,7'aS,9S,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
Role
alias
Source
HERB_v2
Preferred
No
Name
142631-45-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Songbaisine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Songbaisine A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Songbaisine B
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

湖北贝母HU BEI BEI MUHupeh Fritillary(3S,3'R,3'aS,4aS,6'S,6aS,6bS,7'aR,9R,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one(3beta,5alpha,23beta)-17,23-Epoxy-5,6-dihydro-3-hydroxyveratraman-11-one105814-56-022,27-Imino-17,23-ozido-5,6-dihydrojerv-12-en-11-oxo-3-ol3-Hydroxy-5,6-dihydro-17,23-epoxyveratraman-11-oneCHEMBL2296486DIHYDROJERVINEDTXSID50909751HupehanisineSongbeisine(3S,3'S,3'aS,4aS,6'S,6aS,6bS,7'aS,9S,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one142631-45-6SongbaisineSongbaisine ASongbaisine B

Cross References

Trusted external identifiers retained for this final record.

Cas
105814-56-0142631-45-6
Herb
HBIN029626HBIN044333
Npass
NPC212875NPC145029
Tcmid
968320058
Tcmsp
MOL009600
Sym Map
SMIT24459SMIT10709
Tcm Id
3665906
Pub Chem
176013197469
Tcmbank
TCMBANKIN044403TCMBANKIN007735
Etcm Ingredient
HupehenisineSongbeisine
Itcmdb Generated
ITX-INGREDIENT-3969AFBE6EE3ITX-INGREDIENT-8A8DDB6E02CEITX-INGREDIENT-6D410661E2D4

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C27H41NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h14,16-21,23-24,28-29H,5-13H2,1-4H3/t14-,16+,17-,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1
Mol Wt
427.6290000000002
Cas Id
105814-56-0
Smiles
CC1CC2C(C(C3(O2)CCC4C5CCC6CC(CCC6(C5C(=O)C4=C3C)C)O)C)NC1
Mol Log P
4.260800000000003
Version
v2
In Ch Ikey
YQGYDJYDIWCHOB-YPPUOXSUSA-N
Suppress
0
Tcm Name
湖北贝母
Tcm Name2
HU BEI BEI MU
Mol2 Path
/TCM_database/2007_3d_all/09684.mol2
Reference
59, 660
Num Hdonors
2
Tcm Name En
Hupeh Fritillary
Drug Likeness
0.606
Num Hacceptors
4
Isomeric Smiles
C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O)C)NC1
Molecule Weight
427.69
Canonical Smiles
CC1CC2C(C(C3(O2)CCC4C5CCC6CC(CCC6(C5C(=O)C4=C3C)C)O)C)NC1
Herb Alias Names
105814-56-0HupehanisineDIHYDROJERVINE(3S,3'R,3'aS,4aS,6'S,6aS,6bS,7'aR,9R,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-oneCHEMBL2296486DTXSID5090975122,27-Imino-17,23-ozido-5,6-dihydrojerv-12-en-11-oxo-3-ol(3beta,5alpha,23beta)-17,23-Epoxy-5,6-dihydro-3-hydroxyveratraman-11-one3-Hydroxy-5,6-dihydro-17,23-epoxyveratraman-11-one
Molecular Weight
427.310
Molecular Weight
427.62
Molecular Formula
C27H41NO3
Molecular Formula
C27H41NO3
Molecular Formula
C27H41NO3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.934
Quantitative Estimate Of Drug Likeness（Qed）
0.606