ITCMDBv1
IngredientID 34995

Tetrahymanol

C30H52O

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34995
Core Entity Id
42084
Source Entity Count
1
Preferred Name
Tetrahymanol
Name En
Pubchem Id
168951
Smiles Canonical
CC1(CCCC2(C1CCC3(C2CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C)C
Molecular Formula
C30H52O
Molecular Weight
428.7450
Inchikey
BFNSRKHIVITRJP-VJBYBJRLSA-N
Inchi
InChI=1S/C30H52O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1
Isomeric Smiles
C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)(C)C
Cas Id
Ob Score
Mol Logp
8.2488
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
0
Drug Likeness
0.4120
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Tetrahymanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tetrahymanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tetrahymanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
倒卵叶伏石蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAO LUAN YE FU SHI JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Obovateleaf Lemmaphyllum*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,9,9,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydropicen-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,9,9,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydropicen-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2130-17-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
2130-17-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9493
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9493
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gammaceran-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Gammaceran-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gammaceran-3-ol, (3beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gammaceran-3-ol, (3beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Gammaceran-3b-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Gammaceran-3b-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Wallichiniol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Wallichiniol
Role
alias
Source
HERB_v2
Preferred
No
Name
gammaceran-21alpha-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
gammaceran-21alpha-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
gammaceran-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
gammaceran-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

倒卵叶伏石蕨DAO LUAN YE FU SHI JUEObovateleaf Lemmaphyllum*(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,9,9,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydropicen-3-ol2130-17-8CHEBI:9493Gammaceran-3-olGammaceran-3-ol, (3beta)-Gammaceran-3b-olWallichiniolgammaceran-21alpha-olgammaceran-3beta-ol

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN046097
Tcmid
21158
Pub Chem
168951
Tcmbank
TCMBANKIN045141

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H52O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1
Mol Wt
428.7450000000002
Mol Log P
8.248800000000008
In Ch Ikey
BFNSRKHIVITRJP-VJBYBJRLSA-N
Tcm Name
倒卵叶伏石蕨
Tcm Name2
DAO LUAN YE FU SHI JUE
Mol2 Path
/TCM_database/2007_3d_all/21174.mol2
Reference
660
Num Hdonors
1
Tcm Name En
Obovateleaf Lemmaphyllum*
Drug Likeness
0.412
Num Hacceptors
1
Isomeric Smiles
C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)(C)C
Canonical Smiles
CC1(CCCC2(C1CCC3(C2CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C)C
Herb Alias Names
2130-17-8gammaceran-3beta-olgammaceran-21alpha-olWallichiniol(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,9,9,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydropicen-3-olCHEBI:9493Gammaceran-3-ol, (3beta)-Gammaceran-3-olGammaceran-3b-ol
Molecular Weight
428.7 g/mol
Molecular Formula
C30H52O
Num Rotatable Bonds
0