ITCMDBv1
IngredientID 14765

Citraurin beta

C30H40O2

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Herb: 12Ingredient: 1Target: 9Links: 21
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14765
Core Entity Id
19576
Source Entity Count
1
Preferred Name
Citraurin beta
Name En
Pubchem Id
9845703
Smiles Canonical
C([H])([H])([H])\C(\C([H])=C([H])\C1=C(C([H])([H])[C@]([H])(O[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C([H])/C([H])=C([H])/C(=C([H])/C([H])=C([H])/C([H])=C(/C([H])=C([H])/C([H]) =C(/C([H])=O)\C([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H]
Molecular Formula
C30H40O2
Molecular Weight
432.6480
Inchikey
AVPAEFHIEZLSLZ-QCPGYTKSSA-N
Inchi
InChI=1S/C30H40O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,22,28,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t28-/m1/s1
Isomeric Smiles
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=O)/C)/C
Cas Id
650-69-1
Ob Score
20.5340
Mol Logp
7.6927
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
9
Drug Likeness
0.2300
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Citraurin Beta
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Citraurin beta
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Citraurin beta
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Citraurin beta
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Citraurin beta
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
玳玳花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAI DAI HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bitter Citrus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E,4E,6E,8E,10E,12E,14E,16E)-17-((4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14,16-heptadecaoctaenal
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,4E,6E,8E,10E,12E,14E,16E)-17-((4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14,16-heptadecaoctaenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-3-hydroxy-8'-apo-beta-caroten-8'-al
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-3-hydroxy-8'-apo-beta-caroten-8'-al
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-3-hydroxy-8'-apo-beta-carotenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-3-hydroxy-8'-apo-beta-carotenal
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-beta-apo-8'-carotenal
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-beta-apo-8'-carotenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-hydroxy-8'-apo-beta-carotenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-hydroxy-8'-apo-beta-carotenal
Role
alias
Source
HERB_v2
Preferred
No
Name
650-69-1
Role
alias
Source
HERB_v2
Preferred
No
Name
650-69-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
8'-Apozeaxanthinal
Role
alias
Source
itcmdb_public
Preferred
No
Name
8'-Apozeaxanthinal
Role
alias
Source
HERB_v2
Preferred
No
Name
Apo-8'-zeaxanthinal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Apo-8'-zeaxanthinal
Role
alias
Source
HERB_v2
Preferred
No
Name
GRI2528DO7
Role
alias
Source
HERB_v2
Preferred
No
Name
GRI2528DO7
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Citraurin
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Citraurin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Beta-Citraurin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
beta-citraurin
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

玳玳花DAI DAI HUABitter Citrus(2E,4E,6E,8E,10E,12E,14E,16E)-17-((4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14,16-heptadecaoctaenal(3R)-3-hydroxy-8'-apo-beta-caroten-8'-al(3R)-3-hydroxy-8'-apo-beta-carotenal3-Hydroxy-beta-apo-8'-carotenal3beta-hydroxy-8'-apo-beta-carotenal650-69-18'-ApozeaxanthinalApo-8'-zeaxanthinalGRI2528DO7beta-Citraurin

Cross References

Trusted external identifiers retained for this final record.

Cas
650-69-1
Herb
HBIN020981HBIN018024
Npass
NPC306296
Tcmid
2336730792373533764
Tcmsp
MOL000765
Sym Map
SMIT03294SMIT18345SMIT19141
Tcm Id
6306
Pub Chem
9845703
Tcmbank
TCMBANKIN017036TCMBANKIN059704
Etcm Ingredient
Citraurin beta
Itcmdb Generated
ITX-INGREDIENT-1B048A380C33ITX-INGREDIENT-FA2A6BB5211E

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H40O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,22,28,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t28-/m1/s1
Mol Wt
432.6480000000002
Cas Id
650-69-1
Smiles
C([H])([H])([H])\C(\C([H])=C([H])\C1=C(C([H])([H])[C@]([H])(O[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C([H])/C([H])=C([H])/C(=C([H])/C([H])=C([H])/C([H])=C(/C([H])=C([H])/C([H]) =C(/C([H])=O)\C([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H]
Mol Log P
7.692700000000007
Version
v1,v2
In Ch Ikey
AVPAEFHIEZLSLZ-QCPGYTKSSA-N
Ob Score
20.53420.5343046
Suppress
1
Tcm Name
玳玳花
Tcm Name2
DAI DAI HUA
Mol2 Path
/TCM_database/2003_3d_all/1477.mol2
Reference
6
Num Hdonors
1
Tcm Name En
Bitter Citrus
Drug Likeness
0.23
Num Hacceptors
2
Isomeric Smiles
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=O)/C)/C
Molecule Weight
432.7
Canonical Smiles
CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=O)C)C
Herb Alias Names
beta-CitraurinApo-8'-zeaxanthinal650-69-18'-Apozeaxanthinal3-Hydroxy-beta-apo-8'-carotenalGRI2528DO7(3R)-3-hydroxy-8'-apo-beta-caroten-8'-al3beta-hydroxy-8'-apo-beta-carotenal(3R)-3-hydroxy-8'-apo-beta-carotenal(2E,4E,6E,8E,10E,12E,14E,16E)-17-((4R)-4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14,16-heptadecaoctaenal
Molecular Weight
432.300
Molecular Weight
432.64 g/mol
Molecular Formula
C30H40O2
Molecular Formula
C30H40O2
Molecular Formula
C30H40O2
Num Rotatable Bonds
9
Link Ingredient Id
3294.0
Fda Maximum Daily Dose (Fdamdd)
0.944
Quantitative Estimate Of Drug Likeness（Qed）
0.230