Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 2Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33429
- Core Entity Id
- 40348
- Source Entity Count
- 1
- Preferred Name
- Sipeimine
- Name En
- Pubchem Id
- 442977
- Smiles Canonical
- CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C)(C)O
- Molecular Formula
- C27H43NO3
- Molecular Weight
- 429.6450
- Inchikey
- IQDIERHFZVCNRZ-LRCDAWNTSA-N
- Inchi
- InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22-,23+,25-,26+,27-/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@H]2[C@@]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O
- Cas Id
- 61825-98-7
- Ob Score
- 16.1767
- Mol Logp
- 3.8863
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sipeimine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sipeimine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sipeimine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sipeimine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sipeimine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3-beta,5-alpha,17-beta)-3,20-Dihydroxycevan-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3-beta,5-alpha,17-beta)-3,20-Dihydroxycevan-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
61825-98-7
Role
alias
Source
HERB_v2
Preferred
No
Name
61825-98-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cevan-6-one, 3,20-dihydroxy-, (3-beta,5-alpha,17-beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cevan-6-one, 3,20-dihydroxy-, (3-beta,5-alpha,17-beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Imperialine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Imperialine
Role
alias
Source
HERB_v2
Preferred
No
Name
JKN43410XZ
Role
alias
Source
HERB_v2
Preferred
No
Name
JKN43410XZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kashmirine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kashmirine
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 282170
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-282170
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-JKN43410XZ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-JKN43410XZ
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3-beta,5-alpha,17-beta)-3,20-Dihydroxycevan-6-one61825-98-7Cevan-6-one, 3,20-dihydroxy-, (3-beta,5-alpha,17-beta)-ImperialineJKN43410XZKashmirineNSC 282170NSC-282170UNII-JKN43410XZ
Cross References
Trusted external identifiers retained for this final record.
Cas
61825-98-7
Herb
HBIN044123
Npass
NPC220111
Tcmid
1100025284
Tcmsp
MOL009582
Sym Map
SMIT10694SMIT15937
Tcm Id
239133463
Pub Chem
442977
Tcmbank
TCMBANKIN060580
Etcm Ingredient
Sipeimine
Itcmdb Generated
ITX-INGREDIENT-68FD42A27582
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22-,23+,25-,26+,27-/m0/s1
Mol Wt
429.6450000000003
Cas Id
61825-98-7
Smiles
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C)(C)O
Mol Log P
3.886300000000003
Version
v1,v2
In Ch Ikey
IQDIERHFZVCNRZ-LRCDAWNTSA-N
Ob Score
16.1767025516.17670316.177
Suppress
0
Num Hdonors
2
Drug Likeness
0.613
Num Hacceptors
4
Isomeric Smiles
C[C@H]1CC[C@H]2[C@@]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O
Molecule Weight
429.71
Canonical Smiles
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C)(C)O
Herb Alias Names
Imperialine61825-98-7KashmirineUNII-JKN43410XZJKN43410XZCevan-6-one, 3,20-dihydroxy-, (3-beta,5-alpha,17-beta)-(3-beta,5-alpha,17-beta)-3,20-Dihydroxycevan-6-oneNSC 282170NSC-282170
Molecular Weight
429.320
Molecular Weight
429.6 g/mol
Molecular Formula
C27H43NO3
Molecular Formula
C27H43NO3
Molecular Formula
C27H43NO3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.911
Quantitative Estimate Of Drug Likeness（Qed）
0.613