Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 5Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17813
- Core Entity Id
- 22972
- Source Entity Count
- 1
- Preferred Name
- Peimisine
- Name En
- Pubchem Id
- 102119835
- Smiles Canonical
- C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C(=C(C([H])([H])[H])[C@@]2(O[C@]([H])(C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])N3[H])[C@]3([H])[C@@]2([H])C([H])([H])[H])C([H]) ([H])C4([H])[H])[C@]45[H])[C@@]5([H])C([H])([H])C6=O)[C@]6([H])C([H])([H])[C@@]1([H])O[H]
- Molecular Formula
- C27H41NO3
- Molecular Weight
- 427.6290
- Inchikey
- KYELXPJVGNZIGC-GKFGJCLESA-N
- Inchi
- InChI=1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/t14-,16+,17-,18+,20-,21-,22+,24+,25-,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(=O)[C@H]6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1
- Cas Id
- Ob Score
- 57.4020
- Mol Logp
- 4.2608
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5670
- Polar Surface Area
- 59.0000
- Molecular Volume
- 316.0000
- Alogp
- 3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ebeiensine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ebeiensine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ebeiensine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ebeiensine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ebeiensine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ebeiensine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Peimisine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Peimisine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Peimisine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Peimisine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
peimisine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
宁夏贝母;华西贝母;平贝母;伊贝母
Role
TCM_name
Source
TCMBank
Preferred
No
Name
浙贝母
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHE BEI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ningxia Fritillary;Huaxi Fritillary;Ussuri Fritillary;Siberian Fritillary
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Thunberg Fritillary
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,3'R,3'aS,4aS,6'S,6aR,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,3'R,3'aS,4aS,6'S,6aR,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
139893-27-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
139893-27-9
Role
alias
Source
HERB_v2
Preferred
No
Name
19773-24-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
19773-24-1
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSZH8
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSZH8
Role
alias
Source
SymMap_v2
Preferred
No
Name
Ebeiensine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ebeiensine
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD30207851
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD30207851
Role
alias
Source
itcmdb_public
Preferred
No
Name
Peimisine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Peimisine
Role
alias
Source
HERB_v2
Preferred
No
Name
Peimissine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Peimissine
Role
alias
Source
HERB_v2
Preferred
No
Name
Pemissine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pemissine
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro[9H-benzo[a]fluorene-9,2'(3'H)-furo[3,2-b]pyridin]-5(6H)-one, 1,2,3,3'a,4,4',4a,5',6',6a,6b,7,7',7'a,8,11,11a,11b-octadecahydro-3-hydroxy-3',6',10,11b-tetramethyl-, (2'R,3S,3'R,3'aS,4aS,6'S,6aR,6bS,7'aR,11aS,11bR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiro[9H-benzo[a]fluorene-9,2'(3'H)-furo[3,2-b]pyridin]-5(6H)-one, 1,2,3,3'a,4,4',4a,5',6',6a,6b,7,7',7'a,8,11,11a,11b-octadecahydro-3-hydroxy-3',6',10,11b-tetramethyl-, (2'R,3S,3'R,3'aS,4aS,6'S,6aR,6bS,7'aR,11aS,11bR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Veratraman-6(5H)-one, 17,23-epoxy-3-hydroxy-, (3beta,5alpha,23beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Veratraman-6(5H)-one, 17,23-epoxy-3-hydroxy-, (3beta,5alpha,23beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Ebeiensine宁夏贝母;华西贝母;平贝母;伊贝母浙贝母ZHE BEI MUNingxia Fritillary;Huaxi Fritillary;Ussuri Fritillary;Siberian FritillaryThunberg Fritillary(3S,3'R,3'aS,4aS,6'S,6aR,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one139893-27-919773-24-13-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-oneAC1NSZH8MFCD30207851PeimissinePemissineSpiro[9H-benzo[a]fluorene-9,2'(3'H)-furo[3,2-b]pyridin]-5(6H)-one, 1,2,3,3'a,4,4',4a,5',6',6a,6b,7,7',7'a,8,11,11a,11b-octadecahydro-3-hydroxy-3',6',10,11b-tetramethyl-, (2'R,3S,3'R,3'aS,4aS,6'S,6aR,6bS,7'aR,11aS,11bR)-Veratraman-6(5H)-one, 17,23-epoxy-3-hydroxy-, (3beta,5alpha,23beta)-
Cross References
Trusted external identifiers retained for this final record.
Cas
19773-24-1
Herb
HBIN024753HBIN039065HBIN039066
Npass
NPC189719NPC238829
Tcmid
16764262546657
Tcmsp
MOL004440
Sym Map
SMIT06364SMIT15211SMIT17122
Tcm Id
102651026616981198420557
Pub Chem
102119835129316887161294211239475320448
Tcmbank
TCMBANKIN039153TCMBANKIN049001TCMBANKIN056892TCMBANKIN060428
Etcm Ingredient
EbeiensinePeimisine
Itcmdb Generated
ITX-INGREDIENT-067F09605504ITX-INGREDIENT-920AEB32C1D7ITX-INGREDIENT-CBCD09E88FA2ITX-INGREDIENT-E2861BB75322
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
3
In Ch I
InChI=1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/t14-,16+,17-,18+,20-,21-,22+,24+,25-,26+,27-/m0/s1
Mol Wt
427.6290000000002
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C(=C(C([H])([H])[H])[C@@]2(O[C@]([H])(C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])N3[H])[C@]3([H])[C@@]2([H])C([H])([H])[H])C([H])
([H])C4([H])[H])[C@]45[H])[C@@]5([H])C([H])([H])C6=O)[C@]6([H])C([H])([H])[C@@]1([H])O[H]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C(=C(C([H])([H])[H])[C@]2([C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C3([H])[H])[C@]3([H])O2)C([H])
([H])C4([H])[H])[C@@]45[H])[C@@]5([H])C([H])([H])C6=O)[C@]6([H])C([H])([H])[C@@]1([H])O[H]CC1CC2C(C(C3(O2)CCC4C5CC(=O)C6CC(CCC6(C5CC4=C3C)C)O)C)NC1
37 Flag
37
C Count
27
Mol Log P
4.260800000000003
N Count
1
O Count
3
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
KYELXPJVGNZIGC-GKFGJCLESA-N
Ob Score
57.40257.40239357.4023933
Suppress
01
Tcm Name
宁夏贝母;华西贝母;平贝母;伊贝母川贝母浙贝母
Tcm Name2
Fritillaria delavayiNING XIA BEI MUZHE BEI MU
Mol2 Path
/TCM_database/2003_3d_all/6674.mol2/TCM_database/2007_3d_all/06658.mol2/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/川贝母/Fritillaria delavayi/Structure/peimisine.mol2
Reference
2201225271660
Num Hdonors
2
Tcm Name En
CHUAN BEI MUNingxia Fritillary;Huaxi Fritillary;Ussuri Fritillary;Siberian Fritillary Thunberg Fritillary
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
2.清化热痰药(15-15)
Num H Donors
2
Drug Likeness
0.567
Num Hacceptors
4
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
clearing and heat-phlegm resolving medicinal
Isomeric Smiles
C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC(=O)[C@H]6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1
Molecule Weight
427.69
Num H Acceptors
4
Canonical Smiles
CC1CC2C(C(C3(O2)CCC4C5CC(=O)C6CC(CCC6(C5CC4=C3C)C)O)C)NC1
Herb Alias Names
Peimisine19773-24-1139893-27-9Spiro[9H-benzo[a]fluorene-9,2'(3'H)-furo[3,2-b]pyridin]-5(6H)-one, 1,2,3,3'a,4,4',4a,5',6',6a,6b,7,7',7'a,8,11,11a,11b-octadecahydro-3-hydroxy-3',6',10,11b-tetramethyl-, (2'R,3S,3'R,3'aS,4aS,6'S,6aR,6bS,7'aR,11aS,11bR)-(3S,3'R,3'aS,4aS,6'S,6aR,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-onePeimissineVeratraman-6(5H)-one, 17,23-epoxy-3-hydroxy-, (3beta,5alpha,23beta)-PemissineMFCD30207851
Molecular Weight
427.310
Molecular Volume
316
Molecular Weight
427.6 g/mol428
Molecule Formula
C27H41NO3
Molecular Formula
C27H41NO3
Molecular Formula
C27H41NO3
Molecular Formula
C27H41NO3
Num Rotatable Bonds
0
Link Ingredient Id
6364.0
Num Rotatable Bonds
0
Molecular Polar Surface Area
59
Fda Maximum Daily Dose (Fdamdd)
0.8720.910
Quantitative Estimate Of Drug Likeness（Qed）
0.567