ITCMDBv1
IngredientID 26619

Montanin

C32H48O8

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26619
Core Entity Id
32777
Source Entity Count
1
Preferred Name
Montanin
Name En
Pubchem Id
442060
Smiles Canonical
CCCCCCCCCCCC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(CC3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO
Molecular Formula
C32H48O8
Molecular Weight
560.7280
Inchikey
SNFRINMTRPQQLE-JQWAAABSSA-N
Inchi
InChI=1S/C32H48O8/c1-6-7-8-9-10-11-12-13-14-15-30-38-25-23-26-29(18-33,37-26)27(35)31(36)22(16-20(4)24(31)34)32(23,40-30)21(5)17-28(25,39-30)19(2)3/h16,21-23,25-27,33,35-36H,2,6-15,17-18H2,1,3-5H3/t21-,22-,23-,25-,26+,27-,28-,29+,30?,31-,32+/m1/s1
Isomeric Smiles
CCCCCCCCCCCC12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO
Cas Id
Ob Score
Mol Logp
4.0971
Num H Donors
3
Num H Acceptors
8
Num Rotatable Bonds
12
Drug Likeness
0.1860
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Montanin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Montanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Montanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
montanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-undecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-undecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
33,34-Dinorhuratoxin, 22,23,24,25-tetrahydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
33,34-Dinorhuratoxin, 22,23,24,25-tetrahydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
66583-55-9
Role
alias
Source
HERB_v2
Preferred
No
Name
66583-55-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9C6N
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9C6N
Role
alias
Source
HERB_v2
Preferred
No
Name
C09135
Role
alias
Source
HERB_v2
Preferred
No
Name
C09135
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6989
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6989
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30985179
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30985179
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-282158
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-282158
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-undecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one33,34-Dinorhuratoxin, 22,23,24,25-tetrahydro-66583-55-9AC1L9C6NC09135CHEBI:6989DTXSID30985179NSC-282158

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN035707
Npass
NPC100300
Tcmid
14937
Pub Chem
442060
Tcmbank
TCMBANKIN002110
Etcm Ingredient
Montanin
Itcmdb Generated
ITX-INGREDIENT-02D1E6BC4295

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C32H48O8/c1-6-7-8-9-10-11-12-13-14-15-30-38-25-23-26-29(18-33,37-26)27(35)31(36)22(16-20(4)24(31)34)32(23,40-30)21(5)17-28(25,39-30)19(2)3/h16,21-23,25-27,33,35-36H,2,6-15,17-18H2,1,3-5H3/t21-,22-,23-,25-,26+,27-,28-,29+,30?,31-,32+/m1/s1
Mol Wt
560.7280000000004
Smiles
CCCCCCCCCCCC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(CC3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO
Mol Log P
4.097100000000006
In Ch Ikey
SNFRINMTRPQQLE-JQWAAABSSA-N
Num Hdonors
3
Drug Likeness
0.186
Num Hacceptors
8
Isomeric Smiles
CCCCCCCCCCCC12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H](C[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO
Canonical Smiles
CCCCCCCCCCCC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(CC3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO
Herb Alias Names
C09135NSC-282158(1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-undecyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one66583-55-9AC1L9C6N(1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-undecyl-9,13,15,19-tetraoxahexacyclo(12.4.1.01,11.02,6.08,10.012,16)nonadec-3-en-5-one33,34-Dinorhuratoxin, 22,23,24,25-tetrahydro-CHEBI:6989DTXSID30985179
Molecular Weight
560.330
Molecular Weight
560.7 g/mol
Molecular Formula
C32H48O8
Molecular Formula
C32H48O8
Molecular Formula
C32H48O8
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.949
Quantitative Estimate Of Drug Likeness（Qed）
0.186