Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Target: 4Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29550
- Core Entity Id
- 36027
- Source Entity Count
- 1
- Preferred Name
- Ebeinine
- Name En
- Pubchem Id
- 101189432
- Smiles Canonical
- C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])([C@]([H])(C([H])([H])N(C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2([H])[C@@]3(C([H])([H])[H])[H])[C@] 3([H])C([H])([H])C4([H])[H])[C@@]45[H])[C@@]5([H])C([H])([H])[C@]6(O[H])[H])[C@]6([H])C([H])([H])[C@@]1([H])O[H]
- Molecular Formula
- C27H45NO2
- Molecular Weight
- 415.6620
- Inchikey
- NEMWYOKGHGSVSC-DZYYLIMLSA-N
- Inchi
- InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16+,17-,18+,19+,20+,21-,22+,23-,24+,25-,26+,27+/m0/s1
- Isomeric Smiles
- C[C@@H]1CCC2[C@@H](C3CCC4C5C[C@@H]([C@H]6C[C@H](CC[C@@]6(C5CC4C3CN2C1)C)O)O)C
- Cas Id
- 98243-57-3
- Ob Score
- 7.5240
- Mol Logp
- 4.5632
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6090
- Polar Surface Area
- 44.0000
- Molecular Volume
- 318.0000
- Alogp
- 4.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hupehenine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Delavine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Delavine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Delavine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delavine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Delavine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ebeiedine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ebeiedine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ebeiedine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ebeinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ebeinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ebeinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ebeinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hupehenine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hupehenine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hupehenine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hupehenine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hupehenine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Persicanidine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Persicanidine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Petilidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Petilidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Puqiedine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Puqiedine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Repenoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Repenoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Repenoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Repenoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tortifoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tortifoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tortifoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ebeiedine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ebeiedine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
petilidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
petilidine;repenoside;tortifoline;ebeinine;forticine;puqiedine;ebeiedine;delavine;hupehenine;persicanidine a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
假连翘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
棱砂贝母
Role
TCM_name
Source
TCMBank
Preferred
No
Name
浙贝母
Role
TCM_name
Source
TCMBank
Preferred
No
Name
紫花鄂北贝母
Role
TCM_name
Source
TCMBank
Preferred
No
Name
西贝母
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Fritillaria thunbergii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
JIA LIAN QIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
LENG SHA BEI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XI BEI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
ZI HUA E BEI BEI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Creeping Skyflower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Crown Imperial
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Purpleflower Fritillary
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
ZHE BEI MU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2S,6S,9S,10R,11R,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo(12.11.0.02,11.04,9.015,24.018,23)pentacosane-17,20-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,6S,9S,10R,11R,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
98243-57-3
Role
alias
Source
HERB_v2
Preferred
No
Name
98243-57-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50270724
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50270724
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229097
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229097
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4128408
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4128408
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delavine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delavine
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS3887G07
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS3887G07
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0413
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0413
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hupehenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hupehenine
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD07781416
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD07781416
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094279
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094279
Role
alias
Source
itcmdb_public
Preferred
No
Name
s9475
Role
alias
Source
itcmdb_public
Preferred
No
Name
s9475
Role
alias
Source
HERB_v2
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清化热痰药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
clearing and heat-phlegm resolving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
HupehenineDelavineEbeiedinePersicanidine aPetilidinePuqiedineRepenosideTortifolinepetilidine;repenoside;tortifoline;ebeinine;forticine;puqiedine;ebeiedine;delavine;hupehenine;persicanidine a假连翘棱砂贝母浙贝母紫花鄂北贝母西贝母Fritillaria thunbergiiJIA LIAN QIAOLENG SHA BEI MUXI BEI MUZI HUA E BEI BEI MUCreeping SkyflowerCrown ImperialPurpleflower FritillaryZHE BEI MU(1R,2S,6S,9S,10R,11R,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo(12.11.0.02,11.04,9.015,24.018,23)pentacosane-17,20-diol(1R,2S,6S,9S,10R,11R,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-diol98243-57-3BDBM50270724CHEBI:229097CHEMBL4128408HMS3887G07HY-N0413MFCD07781416NS00094279s94759.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal2.清化热痰药(15-15)clearing and heat-phlegm resolving medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
25650-70-898243-57-3
Herb
HBIN023113HBIN024750HBIN024755HBIN029623HBIN039321HBIN039364HBIN041301HBIN042086HBIN046582
Npass
NPC157927NPC217019NPC58557NPC5952
Tcmid
18611214503234934177499566599680
Tcmsp
MOL009575MOL010177
Sym Map
SMIT10690SMIT11245SMIT24456
Tcm Id
1052110522105231052410525111341113511136116745081
Pub Chem
1011894321013248881014005931016349621016354741038715912493028114240934164068935316983
Tcmbank
TCMBANKIN005343TCMBANKIN013532TCMBANKIN028195TCMBANKIN039309TCMBANKIN047797TCMBANKIN052954TCMBANKIN060583
Etcm Ingredient
DelavineEbeinineHupehenineRepenosideebeiedinepetilidine
Itcmdb Generated
ITX-INGREDIENT-33DC700385DAITX-INGREDIENT-44C1F666D193ITX-INGREDIENT-5D85A35C3D59ITX-INGREDIENT-6595F0AD91E3ITX-INGREDIENT-6EE12F9F599BITX-INGREDIENT-71B98B7B2ED4ITX-INGREDIENT-75EE9B5D27FEITX-INGREDIENT-8121D538EB69ITX-INGREDIENT-89B6AC908E81ITX-INGREDIENT-C4BABF72B442ITX-INGREDIENT-E23ADF93ADF7ITX-INGREDIENT-E6E17AFBB0E7ITX-INGREDIENT-EF84AE8ED643
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
4
In Ch I
InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16+,17-,18+,19+,20+,21-,22+,23-,24+,25-,26+,27+/m0/s1InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21-,22+,23-,24+,25-,26+,27+/m0/s1InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22+,23+,24-,25+,26-,27-/m1/s1InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+,22-,23+,24-,25+,26-,27-/m1/s1InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16-,17+,18?,19?,20?,21?,22?,23?,24-,25?,26+,27-/m1/s1InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16-,17-,18+,19-,20+,21-,22+,23-,24+,25-,26+,27-/m1/s1InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16?,17+,18+,19-,20-,21+,22+,23+,24-,25+,26-,27-/m1/s1InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15?,16-,17-,18-,19+,20+,21-,22+,23-,24+,25+,26+,27+/m0/s1
Mol Wt
415.6620000000002415.6620000000003
Cas Id
98243-57-3
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])([C@]([H])(C([H])([H])N(C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2([H])[C@@]3(C([H])([H])[H])[H])[C@]
3([H])C([H])([H])C4([H])[H])[C@@]45[H])[C@@]5([H])C([H])([H])[C@]6(O[H])[H])[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@]([H])([C@@]([H])(C([H])([H])N(C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]2([H])[C@]3([H])C([H])([H])[H])[C@@]3
([H])C([H])([H])C4([H])[H])[C@]45[H])[C@@]5([H])C([H])([H])[C@@]6([H])O[H])[C@]6([H])C([H])([H])[C@]1([H])O[H]CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)C
37 Flag
37
C Count
27
Mol Log P
4.563200000000006
N Count
1
O Count
2
P Count
0
S Count
0
Version
v1,v2v2
In Ch Ikey
NEMWYOKGHGSVSC-DZYYLIMLSA-NNEMWYOKGHGSVSC-HUWNABEFSA-NNEMWYOKGHGSVSC-JDFUPSAOSA-NNEMWYOKGHGSVSC-MSSYMPDSSA-NNEMWYOKGHGSVSC-NJKRFTNNSA-NNEMWYOKGHGSVSC-RDSFTFDRSA-NNEMWYOKGHGSVSC-UVTWZSGOSA-NNEMWYOKGHGSVSC-XQMXTPFTSA-N
Ob Score
7.5247.5240903169.6247176969.624718;7.524099.625
Suppress
0
Tcm Name
假连翘棱砂贝母浙贝母湖北贝母紫花鄂北贝母西贝母
Tcm Name2
Fritillaria thunbergiiHU BEI BEI MUJIA LIAN QIAOLENG SHA BEI MUXI BEI MUZI HUA E BEI BEI MU
Mol2 Path
/TCM_database/2003_3d_all/2097.mol2/TCM_database/2007_3d_all/06660.mol2/TCM_database/2007_3d_all/09681.mol2/TCM_database/2007_3d_all/18626.mol2/TCM_database/2007_3d_all/21466.mol2/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/浙贝母/Fritillaria thunbergii/Structure/ebeiedine.mol2
Reference
2, 660, 1755, 421722014217660660, 1755, 3608, 5508
Num Hdonors
2
Tcm Name En
Creeping SkyflowerCrown ImperialHupeh FritillaryPurpleflower FritillaryZHE BEI MU
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
0.609
Num Hacceptors
3
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
clearing and heat-phlegm resolving medicinal
Isomeric Smiles
C[C@@H]1CCC2[C@@H](C3CCC4C5C[C@@H]([C@H]6C[C@H](CC[C@@]6(C5CC4C3CN2C1)C)O)O)CC[C@@H]1CC[C@@H]2[C@@H]([C@@H]3CC[C@@H]4[C@@H]([C@H]3CN2C1)C[C@@H]5[C@@H]4C[C@@H]([C@H]6[C@@]5(CC[C@H](C6)O)C)O)CC[C@@H]1CC[C@H]2C([C@@H]3CC[C@@H]4[C@H]([C@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)CC[C@@H]1CC[C@H]2[C@@H]([C@@H]3CC[C@@H]4[C@H]([C@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)CC[C@@H]1CC[C@H]2[C@@H]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)CC[C@H]1CC[C@H]2[C@@H]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)CC[C@H]1CC[C@H]2[C@@H]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)CC[C@H]1[C@@H]2CC[C@@H]3[C@H]([C@@H]2CN4[C@@H]1CCC(C4)C)C[C@H]5[C@H]3C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O
Molecule Weight
413.71479.68
Num H Acceptors
3
Canonical Smiles
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)C
Herb Alias Names
Hupehenine98243-57-3(1R,2S,6S,9S,10R,11R,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-17,20-diol(1R,2S,6S,9S,10R,11R,14S,15S,17R,18S,20S,23R,24S)-6,10,23-trimethyl-4-azahexacyclo(12.11.0.02,11.04,9.015,24.018,23)pentacosane-17,20-diolMFCD07781416CHEBI:229097HMS3887G07HY-N0413s9475
Molecular Weight
415.350436.160
Molecular Volume
318
Molecular Weight
415.7 g/mol416
Molecular Formula
C18H28O12C27H45NO2
Molecular Formula
C27H45NO2
Molecular Formula
C27H45NO2
Num Rotatable Bonds
0
Num Rotatable Bonds
0
Molecular Polar Surface Area
44
Fda Maximum Daily Dose (Fdamdd)
0.0140.2000.2610.3650.3670.524
Quantitative Estimate Of Drug Likeness（Qed）
0.2420.609