Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12343
- Core Entity Id
- 16889
- Source Entity Count
- 1
- Preferred Name
- Beta-carotene-5,6-epoxide
- Name En
- Pubchem Id
- 14192316
- Smiles Canonical
- CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CCCC2(O3)C)(C)C)C)C
- Molecular Formula
- C40H56O
- Molecular Weight
- 552.8870
- Inchikey
- RVCRIPILOFSMFG-ASSOPURVSA-N
- Inchi
- InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+/t39-,40+/m1/s1
- 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/[C@]23[C@](O2)(CCCC3(C)C)C)/C)/C
- Cas Id
- Ob Score
- Mol Logp
- 11.8170
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-Carotene-5,6-Epoxide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-carotene-5,6-epoxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-carotene-5,6-epoxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
beta-Carotene-5,6-epoxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
beta-carotene-5,6-epoxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Q63399435
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q63399435
Role
alias
Source
HERB_v2
Preferred
No
Name
β-carotene-5,6-epoxide
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Q63399435β-carotene-5,6-epoxide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018007
Tcmid
307453214
Sym Map
SMIT19128
Pub Chem
141923165281231
Tcmbank
TCMBANKIN010079
Etcm Ingredient
beta-Carotene-5,6-epoxide
Itcmdb Generated
ITX-INGREDIENT-B9282D5A78A1
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24+,30-26+,31-17+,32-18+,33-21+,34-22+/t39-,40+/m1/s1
Mol Wt
552.8870000000004
Smiles
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CCCC2(O3)C)(C)C)C)C
Mol Log P
11.81699999999998
Version
v1,v2
In Ch Ikey
RVCRIPILOFSMFG-ASSOPURVSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.194
Num Hacceptors
1
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/[C@]23[C@](O2)(CCCC3(C)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(CCCC2(O3)C)(C)C)C)C
Herb Alias Names
Q63399435
Molecular Weight
552.430
Molecular Weight
552.9 g/mol
Molecular Formula
C40H56O
Molecular Formula
C40H56O
Molecular Formula
C40H56O
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.911
Quantitative Estimate Of Drug Likeness（Qed）
0.194