ITCMDBv1
IngredientID 29543

Petatrichol b

C30H48O3

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29543
Core Entity Id
36020
Source Entity Count
1
Preferred Name
Petatrichol b
Name En
Pubchem Id
11539802
Smiles Canonical
CC1CCC2(C(CC34C(C2C1C)(CCC5(C3(C(O4)CC6=C5CCC(C6(C)C)O)C)C)C)O)C
Molecular Formula
C30H48O3
Molecular Weight
456.7110
Inchikey
MQDJHKBRGRTGOR-PXERLXEHSA-N
Inchi
InChI=1S/C30H48O3/c1-17-11-12-26(5)22(32)16-30-28(7,24(26)18(17)2)14-13-27(6)19-9-10-21(31)25(3,4)20(19)15-23(33-30)29(27,30)8/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@]34[C@]([C@@H]2[C@H]1C)(CC[C@@]5([C@]3([C@H](O4)CC6=C5CC[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
0.4220
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Petatrichol B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Petatrichol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Petatrichol b
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,3R,4S,7R,8S,9R,10S,13S,17S,21R,23S)-4,7,8,10,13,18,18,23-Octamethyl-22-oxahexacyclo[11.9.1.01,10.04,9.014,19.021,23]tricos-14(19)-ene-3,17-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,3R,4S,7R,8S,9R,10S,13S,17S,21R,23S)-4,7,8,10,13,18,18,23-Octamethyl-22-oxahexacyclo[11.9.1.01,10.04,9.014,19.021,23]tricos-14(19)-ene-3,17-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
26(14-8)Abeo-d:b-friedoursane-3beta,16alpha-dihydroxy-7alpha,14alpha-epoxy-5(10)-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
26(14-8)Abeo-d:b-friedoursane-3beta,16alpha-dihydroxy-7alpha,14alpha-epoxy-5(10)-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
869502-27-2
Role
alias
Source
HERB_v2
Preferred
No
Name
869502-27-2
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

毛裂蜂斗菜MAO LIE FENG DOU CAIHairylobed Butterbur(1S,3R,4S,7R,8S,9R,10S,13S,17S,21R,23S)-4,7,8,10,13,18,18,23-Octamethyl-22-oxahexacyclo[11.9.1.01,10.04,9.014,19.021,23]tricos-14(19)-ene-3,17-diol26(14-8)Abeo-d:b-friedoursane-3beta,16alpha-dihydroxy-7alpha,14alpha-epoxy-5(10)-ene869502-27-2

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN039357
Tcmid
17005
Pub Chem
11539802
Tcmbank
TCMBANKIN043375

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H48O3/c1-17-11-12-26(5)22(32)16-30-28(7,24(26)18(17)2)14-13-27(6)19-9-10-21(31)25(3,4)20(19)15-23(33-30)29(27,30)8/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
MQDJHKBRGRTGOR-PXERLXEHSA-N
Tcm Name
毛裂蜂斗菜
Tcm Name2
MAO LIE FENG DOU CAI
Mol2 Path
/TCM_database/2007_3d_all/17019.mol2
Reference
5315
Num Hdonors
2
Tcm Name En
Hairylobed Butterbur
Drug Likeness
0.422
Num Hacceptors
3
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@@H](C[C@]34[C@]([C@@H]2[C@H]1C)(CC[C@@]5([C@]3([C@H](O4)CC6=C5CC[C@@H](C6(C)C)O)C)C)C)O)C
Canonical Smiles
CC1CCC2(C(CC34C(C2C1C)(CCC5(C3(C(O4)CC6=C5CCC(C6(C)C)O)C)C)C)O)C
Herb Alias Names
(1S,3R,4S,7R,8S,9R,10S,13S,17S,21R,23S)-4,7,8,10,13,18,18,23-Octamethyl-22-oxahexacyclo[11.9.1.01,10.04,9.014,19.021,23]tricos-14(19)-ene-3,17-diol(1S,3R,4S,7R,8S,9R,10S,13S,17S,21R,23S)-4,7,8,10,13,18,18,23-octamethyl-22-oxahexacyclo(11.9.1.01,10.04,9.014,19.021,23)tricos-14(19)-ene-3,17-diol26(14-8)Abeo-d:b-friedoursane-3beta,16alpha-dihydroxy-7alpha,14alpha-epoxy-5(10)-ene869502-27-2
Molecular Weight
456.7 g/mol
Molecular Formula
C30H48O3
Num Rotatable Bonds
0