ITCMDBv1
IngredientID 4010

(3beta,8beta,14alpha,21alpha)-26,27-dinoronocerane-3,8,14,21-tetrol

C28H50O4

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4010
Core Entity Id
7645
Source Entity Count
1
Preferred Name
(3beta,8beta,14alpha,21alpha)-26,27-dinoronocerane-3,8,14,21-tetrol
Name En
Pubchem Id
12137295
Smiles Canonical
CC1(C2CCC(C(C2(CCC1O)C)CCC3C(CCC4C3(CCC(C4(C)C)O)C)O)O)C
Molecular Formula
C28H50O4
Molecular Weight
450.7040
Inchikey
AGTWEFWCYVDEIC-JHFRQDOTSA-N
Inchi
InChI=1S/C28H50O4/c1-25(2)21-11-9-19(29)17(27(21,5)15-13-23(25)31)7-8-18-20(30)10-12-22-26(3,4)24(32)14-16-28(18,22)6/h17-24,29-32H,7-16H2,1-6H3/t17-,18-,19-,20-,21-,22-,23-,24-,27+,28+/m0/s1
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@H]([C@@H]2CC[C@H]3[C@H](CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)O)(C)C)O
Cas Id
Ob Score
Mol Logp
4.9152
Num H Donors
4
Num H Acceptors
4
Num Rotatable Bonds
3
Drug Likeness
0.4920
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(3beta,8beta,14alpha,21alpha)-26,27-dinoronocerane-3,8,14,21-tetrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3beta,8beta,14alpha,21alpha)-26,27-dinoronocerane-3,8,14,21-tetrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3beta,8beta,14alpha,21beta)-26,27-dinoronocerane-3,8,14,21-tetrol
Role
preferred
Source
HERB_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(3beta,8beta,14alpha,21beta)-26,27-dinoronocerane-3,8,14,21-tetrol

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN008119HBIN008120
Tcmid
4290642515
Pub Chem
1213729512137296

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C28H50O4/c1-25(2)21-11-9-19(29)17(27(21,5)15-13-23(25)31)7-8-18-20(30)10-12-22-26(3,4)24(32)14-16-28(18,22)6/h17-24,29-32H,7-16H2,1-6H3/t17-,18-,19-,20-,21-,22-,23-,24-,27+,28+/m0/s1
Mol Wt
450.7040000000002
Mol Log P
4.915200000000008
In Ch Ikey
AGTWEFWCYVDEIC-JHFRQDOTSA-N
Num Hdonors
4
Drug Likeness
0.492
Num Hacceptors
4
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@H]([C@@H]2CC[C@H]3[C@H](CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)O)(C)C)O
Canonical Smiles
CC1(C2CCC(C(C2(CCC1O)C)CCC3C(CCC4C3(CCC(C4(C)C)O)C)O)O)C
Molecular Formula
C28H50O4
Num Rotatable Bonds
3