ITCMDBv1
IngredientID 12979

Brassicasterol

C28H46O

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Herb: 8Ingredient: 1Target: 5Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12979
Core Entity Id
17594
Source Entity Count
1
Preferred Name
Brassicasterol
Name En
Pubchem Id
5281327
Smiles Canonical
CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
Molecular Formula
C28H46O
Molecular Weight
398.6750
Inchikey
OILXMJHPFNGGTO-ZAUYPBDWSA-N
Inchi
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1
Isomeric Smiles
C[C@H](/C=C/[C@H](C)C(C)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
Cas Id
474-67-9
Ob Score
14.0850
Mol Logp
7.4107
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
4
Drug Likeness
0.4890
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Brassicasterol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Brassicasterol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Brassicasterol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Brassicasterol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
brassicasterol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-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)-5,6-dimethylhept-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
TCMBank
Preferred
No
Name
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-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)-ergosta-5,22-dien-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,22E)-ergosta-5,22-dien-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2B0KG2XFOF
Role
alias
Source
HERB_v2
Preferred
No
Name
2B0KG2XFOF
Role
alias
Source
itcmdb_public
Preferred
No
Name
474-67-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
474-67-9
Role
alias
Source
TCMBank
Preferred
No
Name
474-67-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Brassicasterin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Brassicasterin
Role
alias
Source
HERB_v2
Preferred
No
Name
Brassicasterol
Role
alias
Source
TCMBank
Preferred
No
Name
C08813
Role
alias
Source
TCMBank
Preferred
No
Name
Ergosta-5,22(E)-dien-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergosta-5,22(E)-dien-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergosta-5,22-dien-3-ol, (3b,22E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergosta-5,22-dien-3-ol, (3b,22E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMST01030098
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-2B0KG2XFOF
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-2B0KG2XFOF
Role
alias
Source
itcmdb_public
Preferred
No
Name
ergosta-5,22-dien-3 beta-ol
Role
alias
Source
TCMBank
Preferred
No
Name
ergosta-5,22-dienol
Role
alias
Source
TCMBank
Preferred
No
Name
ergosta-5,22E-dien-3beta-ol
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-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)-ergosta-5,22-dien-3-ol2B0KG2XFOF474-67-9BrassicasterinC08813Ergosta-5,22(E)-dien-3beta-olErgosta-5,22-dien-3-ol, (3b,22E)-LMST01030098UNII-2B0KG2XFOFergosta-5,22-dien-3 beta-olergosta-5,22-dienolergosta-5,22E-dien-3beta-ol

Cross References

Trusted external identifiers retained for this final record.

Cas
474-67-9
Herb
HBIN018812
Npass
NPC35699
Tcmid
2596
Tcmsp
MOL004352
Sym Map
SMIT00560
Tcm Id
1186111862
Pub Chem
52813276432458
Tcmbank
TCMBANKIN021503
Etcm Ingredient
Brassicasterol
Itcmdb Generated
ITX-INGREDIENT-54C75D898EF1

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1
Mol Wt
398.6750000000002
Cas Id
474-67-9
Smiles
CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
Mol Log P
7.410700000000009
Version
v1,v2
In Ch Ikey
OILXMJHPFNGGTO-ZAUYPBDWSA-N
Ob Score
14.08514.08510214.08510212
Suppress
0
Num Hdonors
1
Drug Likeness
0.489
Num Hacceptors
1
Isomeric Smiles
C[C@H](/C=C/[C@H](C)C(C)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
Molecule Weight
398.74
Canonical Smiles
CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
Herb Alias Names
474-67-9BrassicasterinErgosta-5,22(E)-dien-3beta-olErgosta-5,22-dien-3-ol, (3b,22E)-Ergosta-5,22E-dien-3beta-olUNII-2B0KG2XFOF2B0KG2XFOF(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-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)-ergosta-5,22-dien-3-ol
Molecular Weight
398.350
Molecular Weight
398.66
Molecule Formula
C28H46O
Molecular Formula
C28H46O
Molecular Formula
C28H46O
Molecular Formula
C28H46O
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.920
Quantitative Estimate Of Drug Likeness（Qed）
0.489