ITCMDBv1
IngredientID 29542

Petatrichol a

C30H48O3

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29542
Core Entity Id
36018
Source Entity Count
1
Preferred Name
Petatrichol a
Name En
Pubchem Id
11547034
Smiles Canonical
CC1CCC2(C(CC3(C(C2C1C)(CCC4(C35C(O5)CC6=C4CCC(C6(C)C)O)C)C)C)O)C
Molecular Formula
C30H48O3
Molecular Weight
456.7110
Inchikey
JKRDJLUZDFFCPV-YYAAKRLPSA-N
Inchi
InChI=1S/C30H48O3/c1-17-11-12-26(5)22(32)16-29(8)28(7,24(26)18(17)2)14-13-27(6)19-9-10-21(31)25(3,4)20(19)15-23-30(27,29)33-23/h17-18,21-24,31-32H,9-16H2,1-8H3/t17-,18+,21-,22-,23-,24-,26-,27+,28+,29+,30-/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@@H](C[C@]3([C@]([C@@H]2[C@H]1C)(CC[C@@]4([C@]35[C@H](O5)CC6=C4CC[C@H](C6(C)C)O)C)C)C)O)C
Cas Id
Ob Score
Mol Logp
6.2710
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
0.3340
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Petatrichol A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Petatrichol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Petatrichol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
毛裂蜂斗菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO LIE FENG DOU CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hairylobed Butterbur
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,2S,4R,5S,8R,9S,10S,11S,14S,18R,22R)-2,5,8,9,11,14,19,19-Octamethyl-23-oxahexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-15(20)-ene-4,18-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,4R,5S,8R,9S,10S,11S,14S,18R,22R)-2,5,8,9,11,14,19,19-Octamethyl-23-oxahexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-15(20)-ene-4,18-diol
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

毛裂蜂斗菜MAO LIE FENG DOU CAIHairylobed Butterbur(1S,2S,4R,5S,8R,9S,10S,11S,14S,18R,22R)-2,5,8,9,11,14,19,19-Octamethyl-23-oxahexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-15(20)-ene-4,18-diol

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN039356
Tcmid
17004
Pub Chem
11547034
Tcmbank
TCMBANKIN050344

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H48O3/c1-17-11-12-26(5)22(32)16-29(8)28(7,24(26)18(17)2)14-13-27(6)19-9-10-21(31)25(3,4)20(19)15-23-30(27,29)33-23/h17-18,21-24,31-32H,9-16H2,1-8H3/t17-,18+,21-,22-,23-,24-,26-,27+,28+,29+,30-/m1/s1
Mol Wt
456.7110000000002
Mol Log P
6.271000000000009
In Ch Ikey
JKRDJLUZDFFCPV-YYAAKRLPSA-N
Tcm Name
毛裂蜂斗菜
Tcm Name2
MAO LIE FENG DOU CAI
Mol2 Path
/TCM_database/2007_3d_all/17018.mol2
Reference
5315
Num Hdonors
2
Tcm Name En
Hairylobed Butterbur
Drug Likeness
0.334
Num Hacceptors
3
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@@H](C[C@]3([C@]([C@@H]2[C@H]1C)(CC[C@@]4([C@]35[C@H](O5)CC6=C4CC[C@H](C6(C)C)O)C)C)C)O)C
Canonical Smiles
CC1CCC2(C(CC3(C(C2C1C)(CCC4(C35C(O5)CC6=C4CCC(C6(C)C)O)C)C)C)O)C
Herb Alias Names
(1S,2S,4R,5S,8R,9S,10S,11S,14S,18R,22R)-2,5,8,9,11,14,19,19-Octamethyl-23-oxahexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-15(20)-ene-4,18-diol
Molecular Weight
456.7 g/mol
Molecular Formula
C30H48O3
Num Rotatable Bonds
0