IngredientID 32167

Rubixanthin

C40H56O

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Herb: 10Ingredient: 1Links: 10

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 32167
Core Entity Id: 38943
Source Entity Count: 1
Preferred Name: Rubixanthin
Name En
Pubchem Id: 5281252
Smiles Canonical: CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C
Molecular Formula: C40H56O
Molecular Weight: 552.8870
Inchikey: ABTRFGSPYXCGMR-AXXBKCDFSA-N
Inchi: InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/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=C/C=C(\C)/CCC=C(C)C)/C)/C
Cas Id: 3763-55-1
Ob Score: 47.2570
Mol Logp: 11.7427
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 13
Drug Likeness: 0.1780
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Rubixanthin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Rubixanthin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Rubixanthin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Rubixanthin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

rubixanthin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24

Role

alias

Source

TCMBank

Preferred

Name

(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

Role

alias

Source

TCMBank

Preferred

Name

(3R)-beta,psi-caroten-3-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(3R)-beta,psi-caroten-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

(3R)-beta,psi-caroten-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3R)-beta-4-Caroten-3-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(3R)-beta-4-Caroten-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

(3R)-beta-4-Caroten-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(all-E,3R)-rubixanthin

Role

alias

Source

TCMBank

Preferred

Name

0PWJ89032Q

Role

alias

Source

TCMBank

Preferred

Name

0PWJ89032Q

Role

alias

Source

itcmdb_public

Preferred

Name

0PWJ89032Q

Role

alias

Source

HERB_v2

Preferred

Name

3-Hydroxy-g-carotene

Role

alias

Source

TCMBank

Preferred

Name

3763-55-1

Role

alias

Source

itcmdb_public

Preferred

Name

3763-55-1

Role

alias

Source

TCMBank

Preferred

Name

3763-55-1

Role

alias

Source

HERB_v2

Preferred

Name

AC1NQYA3

Role

alias

Source

TCMBank

Preferred

Name

C08611

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:8907

Role

alias

Source

TCMBank

Preferred

Name

CI 75135

Role

alias

Source

TCMBank

Preferred

Name

CI 75135

Role

alias

Source

HERB_v2

Preferred

Name

CI 75135

Role

alias

Source

itcmdb_public

Preferred

Name

E161d

Role

alias

Source

TCMBank

Preferred

Name

LMPR01070281

Role

alias

Source

TCMBank

Preferred

Name

Natural yellow 27

Role

alias

Source

itcmdb_public

Preferred

Name

Natural yellow 27

Role

alias

Source

TCMBank

Preferred

Name

Natural yellow 27

Role

alias

Source

HERB_v2

Preferred

Name

Rubixanthin

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL43266

Role

alias

Source

TCMBank

Preferred

Name

UNII-0PWJ89032Q

Role

alias

Source

TCMBank

Preferred

Name

UNII-0PWJ89032Q

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-0PWJ89032Q

Role

alias

Source

HERB_v2

Preferred

Name

ZINC8221265

Role

alias

Source

TCMBank

Preferred

Name

b,y-Caroten-3-ol

Role

alias

Source

TCMBank

Preferred

Name

b,y-Caroten-3-ol

Role

alias

Source

itcmdb_public

Preferred

Name

b,y-Caroten-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

beta-4-Caroten-3-ol, (3R)-

Role

alias

Source

TCMBank

Preferred

Name

g-Caroten-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

g-Caroten-3-ol

Role

alias

Source

TCMBank

Preferred

Name

g-Caroten-3-ol

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol(3R)-beta,psi-caroten-3-ol(3R)-beta-4-Caroten-3-ol(all-E,3R)-rubixanthin0PWJ89032Q3-Hydroxy-g-carotene3763-55-1AC1NQYA3C08611CHEBI:8907CI 75135E161dLMPR01070281Natural yellow 27SCHEMBL43266UNII-0PWJ89032QZINC8221265b,y-Caroten-3-olbeta-4-Caroten-3-ol, (3R)-g-Caroten-3-ol

Cross References

Trusted external identifiers retained for this final record.

Cas

3763-55-1

Herb

HBIN042597

Npass

NPC222781

Tcmid

19024

Tcmsp

MOL010736

Sym Map

SMIT00791

Tcm Id

1055

Pub Chem

5281252

Tcmbank

TCMBANKIN003584

Etcm Ingredient

Rubixanthin

Itcmdb Generated

ITX-INGREDIENT-ACF4E84E8853

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+/t38-/m1/s1

Mol Wt

552.8870000000003

Cas Id

3763-55-1

Smiles

CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C

Mol Log P

11.74269999999999

Version

v1,v2

In Ch Ikey

ABTRFGSPYXCGMR-AXXBKCDFSA-N

Ob Score

47.25747.25741947.25741915

Suppress

Num Hdonors

Drug Likeness

0.178

Num Hacceptors

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=C/C=C(\C)/CCC=C(C)C)/C)/C

Molecule Weight

552.96

Canonical Smiles

CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C

Herb Alias Names

Natural yellow 273763-55-1UNII-0PWJ89032Q(3R)-beta,psi-caroten-3-ol(3R)-beta-4-Caroten-3-olCI 751350PWJ89032Qg-Caroten-3-olb,y-Caroten-3-ol

Molecular Weight

552.430

Molecular Weight

552.87

Molecule Formula

C40H56O

Molecular Formula

C40H56O

Molecular Formula

C40H56O

Molecular Formula

C40H56O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.961

Quantitative Estimate Of Drug Likeness（Qed）

0.178