ITCMDBv1
IngredientID 30802

Protoverine

C27H43NO9

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30802
Core Entity Id
37419
Source Entity Count
1
Preferred Name
Protoverine
Name En
Pubchem Id
442982
Smiles Canonical
CC1CCC2C(C3C(CN2C1)C4CC56C(C4(C(C3O)O)O)C(C(C7C5(CCC(C7(O6)O)O)C)O)O)(C)O
Molecular Formula
C27H43NO9
Molecular Weight
525.6390
Inchikey
CKJAABZFXLMMCS-MKKPLVDTSA-N
Inchi
InChI=1S/C27H43NO9/c1-11-4-5-14-24(3,34)16-12(10-28(14)9-11)13-8-25-21(26(13,35)22(33)17(16)30)19(32)18(31)20-23(25,2)7-6-15(29)27(20,36)37-25/h11-22,29-36H,4-10H2,1-3H3/t11-,12-,13-,14-,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](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)[C@@H]([C@@H]([C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)O)(C)O
Cas Id
Ob Score
Mol Logp
-1.8433
Num H Donors
8
Num H Acceptors
10
Num Rotatable Bonds
0
Drug Likeness
0.1790
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Protoverine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Protoverine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Protoverine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
protoverine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,17R,18R,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-10,12,13,14,16,17,22,23-octol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,17R,18R,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-10,12,13,14,16,17,22,23-octol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,4alpha,6alpha,7alpha,15alpha,16beta)-4,9-epoxycevane-3,4,6,7,14,15,16,20-octol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,4alpha,6alpha,7alpha,15alpha,16beta)-4,9-epoxycevane-3,4,6,7,14,15,16,20-octol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-21-00-06841 (Beilstein Handbook Reference)
Role
alias
Source
HERB_v2
Preferred
No
Name
4-21-00-06841 (Beilstein Handbook Reference)
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-alpha-Hydroxygermine
Role
alias
Source
HERB_v2
Preferred
No
Name
6-alpha-Hydroxygermine
Role
alias
Source
itcmdb_public
Preferred
No
Name
76-45-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
76-45-9
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0099696
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0099696
Role
alias
Source
itcmdb_public
Preferred
No
Name
CEVANE-3-beta,4-beta,6-alpha,7-alpha,14,15-alpha,16-beta,20-OCTOL, 4,9-EPOXY-
Role
alias
Source
HERB_v2
Preferred
No
Name
CEVANE-3-beta,4-beta,6-alpha,7-alpha,14,15-alpha,16-beta,20-OCTOL, 4,9-EPOXY-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q4Z41I047R
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q4Z41I047R
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-Q4Z41I047R
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-Q4Z41I047R
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,17R,18R,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-10,12,13,14,16,17,22,23-octol(3beta,4alpha,6alpha,7alpha,15alpha,16beta)-4,9-epoxycevane-3,4,6,7,14,15,16,20-octol4-21-00-06841 (Beilstein Handbook Reference)6-alpha-Hydroxygermine76-45-9BRN 0099696CEVANE-3-beta,4-beta,6-alpha,7-alpha,14,15-alpha,16-beta,20-OCTOL, 4,9-EPOXY-Q4Z41I047RUNII-Q4Z41I047R

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040956
Tcmid
17982
Pub Chem
442982
Tcmbank
TCMBANKIN018437
Etcm Ingredient
Protoverine
Itcmdb Generated
ITX-INGREDIENT-82EC98F42A5F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C27H43NO9/c1-11-4-5-14-24(3,34)16-12(10-28(14)9-11)13-8-25-21(26(13,35)22(33)17(16)30)19(32)18(31)20-23(25,2)7-6-15(29)27(20,36)37-25/h11-22,29-36H,4-10H2,1-3H3/t11-,12-,13-,14-,15-,16+,17+,18-,19+,20-,21+,22-,23-,24+,25+,26-,27+/m0/s1
Mol Wt
525.6390000000002
Smiles
CC1CCC2C(C3C(CN2C1)C4CC56C(C4(C(C3O)O)O)C(C(C7C5(CCC(C7(O6)O)O)C)O)O)(C)O
Mol Log P
-1.843299999999996
In Ch Ikey
CKJAABZFXLMMCS-MKKPLVDTSA-N
Num Hdonors
8
Drug Likeness
0.179
Num Hacceptors
10
Isomeric Smiles
C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)[C@@H]([C@@H]([C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)O)(C)O
Canonical Smiles
CC1CCC2C(C3C(CN2C1)C4CC56C(C4(C(C3O)O)O)C(C(C7C5(CCC(C7(O6)O)O)C)O)O)(C)O
Herb Alias Names
76-45-96-alpha-HydroxygermineUNII-Q4Z41I047RBRN 0099696Q4Z41I047R4-21-00-06841 (Beilstein Handbook Reference)(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,17R,18R,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-10,12,13,14,16,17,22,23-octol(3beta,4alpha,6alpha,7alpha,15alpha,16beta)-4,9-epoxycevane-3,4,6,7,14,15,16,20-octolCEVANE-3-beta,4-beta,6-alpha,7-alpha,14,15-alpha,16-beta,20-OCTOL, 4,9-EPOXY-
Molecular Weight
525.290
Molecular Weight
525.6 g/mol
Molecular Formula
C27H43NO9
Molecular Formula
C27H43NO9
Molecular Formula
C27H43NO9
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.933
Quantitative Estimate Of Drug Likeness（Qed）
0.179