Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13994
- Core Entity Id
- 18722
- Source Entity Count
- 1
- Preferred Name
- Celaxanthin
- Name En
- Pubchem Id
- 12302621
- 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)C=CC=C(C)C)C)C
- Molecular Formula
- C40H54O
- Molecular Weight
- 550.8710
- Inchikey
- YYAZSYBBIFIQJT-DRTFDKPYSA-N
- Inchi
- InChI=1S/C40H54O/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/h11-28,38,41H,29-30H2,1-10H3/b12-11+,20-13+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+
- Isomeric Smiles
- CC1=C(C(CC(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)/C=C/C=C(C)C)/C)/C
- Cas Id
- 472-74-2
- Ob Score
- 47.3718
- Mol Logp
- 11.5187
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.2400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Celaxanthin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Celaxanthin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Celaxanthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Celaxanthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Celaxanthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
刺南蛇藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CI NAN SHE TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hookedspine Bittersweet
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
472-74-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
472-74-2
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401347368
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401347368
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2837078
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2837078
Role
alias
Source
itcmdb_public
Preferred
No
Name
celaxanthin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
刺南蛇藤CI NAN SHE TENGHookedspine Bittersweet472-74-2DTXSID401347368SCHEMBL2837078
Cross References
Trusted external identifiers retained for this final record.
Cas
472-74-2
Herb
HBIN020032
Tcmid
3369
Tcmsp
MOL003211
Sym Map
SMIT05327SMIT14615
Pub Chem
1230262189049130
Tcmbank
TCMBANKIN044933
Etcm Ingredient
Celaxanthin
Itcmdb Generated
ITX-INGREDIENT-B64EBE8F26E4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H54O/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/h11-28,38,41H,29-30H2,1-10H3/b12-11+,20-13+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+
Mol Wt
550.8710000000002
Cas Id
472-74-2
Mol Log P
11.51869999999999
Version
v1,v2
In Ch Ikey
YYAZSYBBIFIQJT-DRTFDKPYSA-N
Ob Score
47.37181247.3718123247.372
Suppress
1
Tcm Name
刺南蛇藤
Tcm Name2
CI NAN SHE TENG
Mol2 Path
/TCM_database/2007_3d_all/03369.mol2
Reference
6
Num Hdonors
1
Tcm Name En
Hookedspine Bittersweet
Drug Likeness
0.24
Num Hacceptors
1
Isomeric Smiles
CC1=C(C(CC(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)/C=C/C=C(C)C)/C)/C
Molecule Weight
550.94
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)C=CC=C(C)C)C)C
Herb Alias Names
472-74-2SCHEMBL2837078DTXSID401347368
Molecular Weight
550.420
Molecular Weight
550.86
Molecule Formula
C40H54O
Molecular Formula
C40H54O
Molecular Formula
C40H54O
Num Rotatable Bonds
12
Link Ingredient Id
5327.0
Fda Maximum Daily Dose (Fdamdd)
0.987
Quantitative Estimate Of Drug Likeness（Qed）
0.268