Relationship Network
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10283
- Core Entity Id
- 14589
- Source Entity Count
- 1
- Preferred Name
- Alpha-carotene-5,6-epoxide
- Name En
- Pubchem Id
- 5315711
- Smiles Canonical
- CC1=CCCC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CCCC2(O3)C)(C)C)C)C)(C)C
- Molecular Formula
- C40H56O
- Molecular Weight
- 552.8870
- Inchikey
- WZKNIMMWWQHMCG-RATPVMGUSA-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/h11-14,17-26,30,36H,15-16,27-29H2,1-10H3/b12-11+,19-13-,20-14-,25-24+,30-26+,31-17+,32-18+,33-21-,34-22-
- Isomeric Smiles
- CC1=CCCC(C1/C=C/C(=C\C=C/C(=C/C=C/C=C(\C)/C=C\C=C(\C)/C=C/C23C(CCCC2(O3)C)(C)C)/C)/C)(C)C
- Cas Id
- Ob Score
- 48.7490
- Mol Logp
- 11.6729
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-Carotene-5,6-Epoxide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-carotene-5,6-epoxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-carotene-5,6-epoxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha-Carotene-5,6-epoxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
alpha-Carotene-5,6-epoxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
南非菟丝子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NAN FANG TU SI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
South Dodder Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
alpha-carotene-5,6-epoxide
Role
alias
Source
TCMBank
Preferred
No
Name
α-carotene-5,6-epoxide
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
南非菟丝子NAN FANG TU SI ZISouth Dodder Seedα-carotene-5,6-epoxide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015437
Npass
NPC17248
Tcmid
307463213
Tcmsp
MOL010038
Sym Map
SMIT11113
Pub Chem
5315711
Tcmbank
TCMBANKIN043986
Etcm Ingredient
alpha-Carotene-5,6-epoxide
Itcmdb Generated
ITX-INGREDIENT-8451D20CB643
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/h11-14,17-26,30,36H,15-16,27-29H2,1-10H3/b12-11+,19-13-,20-14-,25-24+,30-26+,31-17+,32-18+,33-21-,34-22-
Mol Wt
552.8870000000004
Mol Log P
11.67289999999999
Version
v1,v2
In Ch Ikey
WZKNIMMWWQHMCG-RATPVMGUSA-N
Ob Score
48.74948.74948148.7494814
Suppress
0
Tcm Name
南非菟丝子
Tcm Name2
NAN FANG TU SI ZI
Reference
6, 660
Num Hdonors
0
Tcm Name En
South Dodder Seed
Drug Likeness
0.149
Num Hacceptors
1
Isomeric Smiles
CC1=CCCC(C1/C=C/C(=C\C=C/C(=C/C=C/C=C(\C)/C=C\C=C(\C)/C=C/C23C(CCCC2(O3)C)(C)C)/C)/C)(C)C
Molecule Weight
552.96
Canonical Smiles
CC1=CCCC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CCCC2(O3)C)(C)C)C)C)(C)C
Molecular Weight
552.430
Molecular Weight
552.96
Molecular Formula
C40H56O
Molecular Formula
C40H56O
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.990
Quantitative Estimate Of Drug Likeness（Qed）
0.149