IngredientID 15471

Cryptoxanthin monoepoxide

C40H56O2

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Herb: 8Ingredient: 1Links: 8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15471
Core Entity Id: 20363
Source Entity Count: 1
Preferred Name: Cryptoxanthin monoepoxide
Name En
Pubchem Id: 5316151
Smiles Canonical: C1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@](\C([H])=C([H])\C(\C([H])([H])[H])=C([H])/C([H])=C([H])\C(\C([H])([H])[H])=C([H])\C([H])=C([H])\C([H])=C(/C([H])([H])[H])\C([H])=C([H])\C([H])=C(/C([H] )([H])[H])\C([H])=C([H])\C2=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])(O3)[C@@]3(C([H])([H])[H])C([H])([H])[C@@]1([H])O[H]
Molecular Formula: C40H56O2
Molecular Weight: 568.8860
Inchikey: CMOLUFWHADIFGS-CEJQPHOLSA-N
Inchi: InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-24-36-34(5)22-15-26-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)25-27-40-38(8,9)28-35(41)29-39(40,10)42-40/h11-14,16-21,23-25,27,35,41H,15,22,26,28-29H2,1-10H3/b12-11+,18-13+,19-14-,24-23+,27-25+,30-16+,31-17+,32-20+,33-21-
Isomeric Smiles: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C\C=C(\C)/C=C/C23C(CC(CC2(O3)C)O)(C)C)/C)/C
Cas Id
Ob Score: 46.9537
Mol Logp: 10.7878
Num H Donors: 1
Num H Acceptors: 2
Num Rotatable Bonds: 10
Drug Likeness: 0.2100
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Cryptoxanthin Monoepoxide

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cryptoxanthin monoepoxide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cryptoxanthin monoepoxide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cryptoxanthin monoepoxide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cryptoxanthin monoepoxide

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

番木瓜

Role

TCM_name

Source

TCMBank

Preferred

Name

FAN MU GUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Papaya Fruit

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1,5,5-trimethyl-6-[(1E,3Z,5Z,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-ol

Role

alias

Source

itcmdb_public

Preferred

Name

1,5,5-trimethyl-6-[(1E,3Z,5Z,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:229089

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:229089

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

番木瓜FAN MU GUAPapaya Fruit1,5,5-trimethyl-6-[(1E,3Z,5Z,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-olCHEBI:229089

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN021800

Npass

NPC60942

Tcmid

30832

Tcmsp

MOL009651

Sym Map

SMIT01107

Pub Chem

5316151

Tcmbank

TCMBANKIN034535TCMBANKIN059712

Etcm Ingredient

Cryptoxanthin monoepoxide

Itcmdb Generated

ITX-INGREDIENT-219DA7379B37ITX-INGREDIENT-8E1C3EBCE027ITX-INGREDIENT-DB7794489122

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-24-36-34(5)22-15-26-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)25-27-40-38(8,9)28-35(41)29-39(40,10)42-40/h11-14,16-21,23-25,27,35,41H,15,22,26,28-29H2,1-10H3/b12-11+,18-13+,19-14-,24-23+,27-25+,30-16+,31-17+,32-20+,33-21-

Mol Wt

568.8860000000003

Smiles

C1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@](\C([H])=C([H])\C(\C([H])([H])[H])=C([H])/C([H])=C([H])\C(\C([H])([H])[H])=C([H])\C([H])=C([H])\C([H])=C(/C([H])([H])[H])\C([H])=C([H])\C([H])=C(/C([H] )([H])[H])\C([H])=C([H])\C2=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])(O3)[C@@]3(C([H])([H])[H])C([H])([H])[C@@]1([H])O[H]CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C

Mol Log P

10.78779999999999

Version

v1,v2

In Ch Ikey

CMOLUFWHADIFGS-CEJQPHOLSA-N

Ob Score

46.95371946.9537193746.954

Suppress

Tcm Name

番木瓜

Tcm Name2

FAN MU GUA

Mol2 Path

/TCM_database/2003_3d_all/1730.mol2

Reference

Num Hdonors

Tcm Name En

Papaya Fruit

Drug Likeness

0.21

Num Hacceptors

Isomeric Smiles

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C\C=C(\C)/C=C/C23C(CC(CC2(O3)C)O)(C)C)/C)/C

Molecule Weight

568.96

Canonical Smiles

CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C

Herb Alias Names

CHEBI:2290891,5,5-trimethyl-6-[(1E,3Z,5Z,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-ol

Molecular Weight

568.430

Molecular Weight

568.87;568.96

Molecule Formula

C40H56O2

Molecular Formula

C40H56O2

Molecular Formula

C40H56O2

Molecular Formula

C40H56O2

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.976

Quantitative Estimate Of Drug Likeness（Qed）

0.210