Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15470
- Core Entity Id
- 20362
- Source Entity Count
- 1
- Preferred Name
- Cryptoxanthin epoxide
- Name En
- Pubchem Id
- 14251657
- Smiles Canonical
- 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
- Molecular Formula
- C40H56O2
- Molecular Weight
- 568.8860
- Inchikey
- CMOLUFWHADIFGS-JEFJXCMXSA-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
- 29291-23-4
- Ob Score
- 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 epoxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cryptoxanthin epoxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cryptoxanthin epoxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cryptoxanthin epoxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
番木瓜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FAN MU GUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Papaya Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,5,5-trimethyl-6-[(1E,3E,5E,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
No
Name
1,5,5-trimethyl-6-[(1E,3E,5E,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
No
Name
5,6-Epoxy-5,6-dihydro-b,b-caroten-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-Epoxy-5,6-dihydro-b,b-caroten-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:176085
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:176085
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2836834
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2836834
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
番木瓜FAN MU GUAPapaya Fruit1,5,5-trimethyl-6-[(1E,3E,5E,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-ol5,6-Epoxy-5,6-dihydro-b,b-caroten-3-olCHEBI:176085SCHEMBL2836834
Cross References
Trusted external identifiers retained for this final record.
Cas
29291-23-4
Herb
HBIN021799
Tcmid
4293
Tcm Id
5416
Pub Chem
14251657
Tcmbank
TCMBANKIN013589
Etcm Ingredient
Cryptoxanthin epoxide
Itcmdb Generated
ITX-INGREDIENT-487BDF30AB9FITX-INGREDIENT-9C0F716883AC
Attributes
Merged source attributes and domain-specific metadata.
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
Cas Id
29291-23-4
Mol Log P
10.78779999999999
In Ch Ikey
CMOLUFWHADIFGS-JEFJXCMXSA-N
Tcm Name
番木瓜
Tcm Name2
FAN MU GUA
Mol2 Path
/TCM_database/2007_3d_all/04294.mol2
Reference
6
Num Hdonors
1
Tcm Name En
Papaya Fruit
Drug Likeness
0.21
Num Hacceptors
2
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
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
SCHEMBL2836834CHEBI:1760855,6-Epoxy-5,6-dihydro-b,b-caroten-3-ol1,5,5-trimethyl-6-[(1E,3E,5E,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 Formula
C40H56O2
Molecular Formula
C40H56O2
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.952
Quantitative Estimate Of Drug Likeness（Qed）
0.210