ITCMDBv1
IngredientID 30504

Poriferasterol

C29H48O

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Herb: 4Ingredient: 1Target: 6Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30504
Core Entity Id
37092
Source Entity Count
1
Preferred Name
Poriferasterol
Name En
Pubchem Id
5281330
Smiles Canonical
CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
Molecular Formula
C29H48O
Molecular Weight
412.7020
Inchikey
HCXVJBMSMIARIN-KEJCWXRGSA-N
Inchi
InChI=1S/C29H48O/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/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23+,24+,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]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
Cas Id
481-16-3
Ob Score
43.8299
Mol Logp
7.8008
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
5
Drug Likeness
0.4570
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Poriferasterol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Poriferasterol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Poriferasterol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Poriferasterol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Poriferasterol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
鹅掌藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
E ZHANG TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Scandent Schefflera
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,22E,24R)-Stigmasta-5,22-dien-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,22E,24R)-Stigmasta-5,22-dien-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
481-16-3
Role
alias
Source
HERB_v2
Preferred
No
Name
481-16-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,22-Stigmastadien-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
5,22-Stigmastadien-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Poriferasta-5,22E-dien-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Poriferasta-5,22E-dien-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL156814
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL156814
Role
alias
Source
itcmdb_public
Preferred
No
Name
Strumasterol
Role
alias
Source
HERB_v2
Preferred
No
Name
Strumasterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
bmse000528
Role
alias
Source
HERB_v2
Preferred
No
Name
bmse000528
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

鹅掌藤E ZHANG TENGScandent Schefflera(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol(3beta,22E,24R)-Stigmasta-5,22-dien-3-ol481-16-35,22-Stigmastadien-3beta-olPoriferasta-5,22E-dien-3beta-olSCHEMBL156814Strumasterolbmse000528

Cross References

Trusted external identifiers retained for this final record.

Cas
481-16-3
Hit
C0749
Herb
HBIN040588
Npass
NPC289668
Tcmid
17715
Tcmsp
MOL001659
Sym Map
SMIT04039
Pub Chem
5281330
Tcmbank
TCMBANKIN038064
Itcmdb Generated
ITX-INGREDIENT-FD9DA343C6BB

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C29H48O/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/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1
Mol Wt
412.7020000000002
Cas Id
481-16-3
Mol Log P
7.80080000000001
Version
v1,v2
In Ch Ikey
HCXVJBMSMIARIN-KEJCWXRGSA-N
Ob Score
43.8298515843.83
Suppress
0
Tcm Name
鹅掌藤
Tcm Name2
E ZHANG TENG
Mol2 Path
/TCM_database/2007_3d_all/17729.mol2
Reference
15213289
Num Hdonors
1
Tcm Name En
Scandent Schefflera
Drug Likeness
0.457
Num Hacceptors
1
Isomeric Smiles
CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
Molecule Weight
412.77
Canonical Smiles
CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
Herb Alias Names
481-16-3Poriferasta-5,22E-dien-3beta-ol(3beta,22E,24R)-Stigmasta-5,22-dien-3-ol(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol5,22-Stigmastadien-3beta-olStrumasterol(3S,8S,9S,10R,13R,14S,17R)-17-((E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-olbmse000528SCHEMBL156814
Molecular Formula
C29H48O
Num Rotatable Bonds
5