ITCMDBv1
IngredientID 29997

Pingpeimine a

C27H45NO5

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 2Ingredient: 1Target: 2Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29997
Core Entity Id
36525
Source Entity Count
1
Preferred Name
Pingpeimine a
Name En
Pubchem Id
146159862
Smiles Canonical
CC1CCC2C(C3C(CC4(C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)O)O)(C)O
Molecular Formula
C27H45NO5
Molecular Weight
463.6590
Inchikey
IDFMBIWPULRZOJ-LPMWXLNZSA-N
Inchi
InChI=1S/C27H45NO5/c1-14-4-5-23-26(3,32)24-16(13-28(23)12-14)17-9-18-19(27(17,33)11-22(24)31)10-21(30)20-8-15(29)6-7-25(18,20)2/h14-24,29-33H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19+,20+,21-,22-,23-,24+,25+,26+,27-/m0/s1
Isomeric Smiles
C[C@H]1CC[C@H]2[C@@]([C@H]3[C@H](C[C@@]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)O)O)(C)O
Cas Id
82841-67-6
Ob Score
14.0508
Mol Logp
1.7638
Num H Donors
5
Num H Acceptors
6
Num Rotatable Bonds
0
Drug Likeness
0.3750
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Pingpeimine A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pingpeimine A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pingpeimine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pingpeimine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pingpeimine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1S,2S,6S,9S,10S,11R,12S,14R,15R,17S,18S,20S,23R,24S)-6,10,23-Trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,12,14,17,20-pentol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,6S,9S,10S,11R,12S,14R,15R,17S,18S,20S,23R,24S)-6,10,23-Trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,12,14,17,20-pentol
Role
alias
Source
HERB_v2
Preferred
No
Name
82841-67-6
Role
alias
Source
HERB_v2
Preferred
No
Name
82841-67-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760782
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760782
Role
alias
Source
HERB_v2
Preferred
No
Name
Cevane-3,6,14,16,20-pentol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cevane-3,6,14,16,20-pentol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cevane-3,6,14,16,20-pentol, (3beta,5alpha,6alpha,16beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cevane-3,6,14,16,20-pentol, (3beta,5alpha,6alpha,16beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601002944
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601002944
Role
alias
Source
HERB_v2
Preferred
No
Name
pingpeimine a
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,2S,6S,9S,10S,11R,12S,14R,15R,17S,18S,20S,23R,24S)-6,10,23-Trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,12,14,17,20-pentol82841-67-6AKOS040760782Cevane-3,6,14,16,20-pentolCevane-3,6,14,16,20-pentol, (3beta,5alpha,6alpha,16beta)-DTXSID601002944

Cross References

Trusted external identifiers retained for this final record.

Cas
82841-67-6
Herb
HBIN039959
Tcmid
17370
Tcmsp
MOL010187
Sym Map
SMIT11252SMIT17223
Tcm Id
172923676
Pub Chem
14615986215825978178190
Tcmbank
TCMBANKIN022763
Etcm Ingredient
Pingpeimine A
Itcmdb Generated
ITX-INGREDIENT-C497EC45AC56

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C27H45NO5/c1-14-4-5-23-26(3,32)24-16(13-28(23)12-14)17-9-18-19(27(17,33)11-22(24)31)10-21(30)20-8-15(29)6-7-25(18,20)2/h14-24,29-33H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19+,20+,21-,22-,23-,24+,25+,26+,27-/m0/s1
Mol Wt
463.6590000000002
Cas Id
82841-67-6
Smiles
CC1CCC2C(C3C(CC4(C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)O)O)(C)O
Mol Log P
1.7638
Version
v1,v2
In Ch Ikey
IDFMBIWPULRZOJ-LPMWXLNZSA-N
Ob Score
14.0507659614.05076614.051
Suppress
1
Num Hdonors
5
Drug Likeness
0.375
Num Hacceptors
6
Isomeric Smiles
C[C@H]1CC[C@H]2[C@@]([C@H]3[C@H](C[C@@]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)O)O)(C)O
Molecule Weight
463.73
Canonical Smiles
CC1CCC2C(C3C(CC4(C(C3CN2C1)CC5C4CC(C6C5(CCC(C6)O)C)O)O)O)(C)O
Herb Alias Names
82841-67-6(1S,2S,6S,9S,10S,11R,12S,14R,15R,17S,18S,20S,23R,24S)-6,10,23-Trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-10,12,14,17,20-pentolCevane-3,6,14,16,20-pentol, (3beta,5alpha,6alpha,16beta)-DTXSID601002944Cevane-3,6,14,16,20-pentolAKOS040760782
Molecular Weight
463.330
Molecular Weight
463.65
Molecular Formula
C27H45NO5
Molecular Formula
C27H45NO5
Molecular Formula
C27H45NO5
Num Rotatable Bonds
0
Link Ingredient Id
11252.0
Fda Maximum Daily Dose (Fdamdd)
0.611
Quantitative Estimate Of Drug Likeness（Qed）
0.375