ITCMDBv1
IngredientID 8314

7-dehydroporiferasterol

C29H46O

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8314
Core Entity Id
12411
Source Entity Count
1
Preferred Name
7-dehydroporiferasterol
Name En
Pubchem Id
20843308
Smiles Canonical
[C@@]1([H])(O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])=C3[C@]2([H])C([H])([H])C([H])([H])[C@@]([C@@]([H])([C@]([H])(C([H])([H])[H])\C([H])=C([H])\[C@]([H])(C([H])([H])C([H])([H]) [H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])(C([H])([H])[H])[C@]34[H])C1([H])[H]
Molecular Formula
C29H46O
Molecular Weight
410.6860
Inchikey
OQMZNAMGEHIHNN-ZIJHXTSPSA-N
Inchi
InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,19-21,23,25-27,30H,7,12-18H2,1-6H3/b9-8+/t20-,21+,23+,25-,26+,27+,28+,29-/m1/s1
Isomeric Smiles
CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
Cas Id
Ob Score
Mol Logp
7.7209
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
5
Drug Likeness
0.4600
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
7-Dehydro-poriferasterol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-Dehydro-poriferasterol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-dehydroporiferasterol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-dehydroporiferasterol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
菸草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Tobacco
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(24S)-Stigmasta-5,7,22-trien-3.beta.-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(24S)-Stigmasta-5,7,22-trien-3.beta.-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
.delta.5,7,22-Stigmastatrienol
Role
alias
Source
itcmdb_public
Preferred
No
Name
.delta.5,7,22-Stigmastatrienol
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Dehydrostigmasterol
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Dehydrostigmasterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Corbisterin
Role
alias
Source
HERB_v2
Preferred
No
Name
Corbisterin
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL18340141
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL18340141
Role
alias
Source
HERB_v2
Preferred
No
Name
Stigmasta-5,7,22-trien-3-ol, (3.beta.)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Stigmasta-5,7,22-trien-3-ol, (3.beta.)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stigmasta-5,7,22-trien-3.beta.-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Stigmasta-5,7,22-trien-3.beta.-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stigmasterol, 7-dehydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stigmasterol, 7-dehydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
porifersta-5,7,22E-trienol
Role
alias
Source
HERB_v2
Preferred
No
Name
porifersta-5,7,22E-trienol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-dehydro-poriferasterol
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

7-Dehydro-poriferasterol菸草YAN CAOCommon Tobacco(24S)-Stigmasta-5,7,22-trien-3.beta.-ol.delta.5,7,22-Stigmastatrienol7-DehydrostigmasterolCorbisterinSCHEMBL18340141Stigmasta-5,7,22-trien-3-ol, (3.beta.)-Stigmasta-5,7,22-trien-3.beta.-olStigmasterol, 7-dehydro-porifersta-5,7,22E-trienol

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN013152
Npass
NPC122414
Tcmid
259434962
Pub Chem
20843308
Tcmbank
TCMBANKIN025482TCMBANKIN050191
Etcm Ingredient
7-Dehydro-poriferasterol
Itcmdb Generated
ITX-INGREDIENT-592AAEA5E2FAITX-INGREDIENT-DF22C2BAD547

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,19-21,23,25-27,30H,7,12-18H2,1-6H3/b9-8+/t20-,21+,23+,25-,26+,27+,28+,29-/m1/s1
Mol Wt
410.6860000000002
Smiles
[C@@]1([H])(O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])=C3[C@]2([H])C([H])([H])C([H])([H])[C@@]([C@@]([H])([C@]([H])(C([H])([H])[H])\C([H])=C([H])\[C@]([H])(C([H])([H])C([H])([H]) [H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])(C([H])([H])[H])[C@]34[H])C1([H])[H]
Mol Log P
7.720900000000009
In Ch Ikey
OQMZNAMGEHIHNN-ZIJHXTSPSA-N
Tcm Name
菸草
Tcm Name2
YAN CAO
Mol2 Path
/TCM_database/2003_3d_all/2080.mol2
Reference
900
Num Hdonors
1
Tcm Name En
Common Tobacco
Drug Likeness
0.46
Num Hacceptors
1
Isomeric Smiles
CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
Canonical Smiles
CCC(C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C)C(C)C
Herb Alias Names
Corbisterin7-DehydrostigmasterolStigmasterol, 7-dehydro-.delta.5,7,22-StigmastatrienolStigmasta-5,7,22-trien-3.beta.-ol(24S)-Stigmasta-5,7,22-trien-3.beta.-olStigmasta-5,7,22-trien-3-ol, (3.beta.)-porifersta-5,7,22E-trienolSCHEMBL18340141
Molecular Weight
410.350
Molecular Weight
410.7 g/mol
Molecular Formula
C29H46O
Molecular Formula
C29H46O
Molecular Formula
C29H46O
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.986
Quantitative Estimate Of Drug Likeness（Qed）
0.460