Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32149
- Core Entity Id
- 38923
- Source Entity Count
- 1
- Preferred Name
- Rubichrome
- Name En
- Pubchem Id
- 12315087
- Smiles Canonical
- CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C1C=C2C(CC(CC2(O1)C)O)(C)C)C)C)C)C
- Molecular Formula
- C40H56O2
- Molecular Weight
- 568.8860
- Inchikey
- XUVZSAFURDVSTH-VPXJSWGOSA-N
- Inchi
- InChI=1S/C40H56O2/c1-30(2)17-13-20-33(5)22-15-24-34(6)23-14-21-31(3)18-11-12-19-32(4)25-16-26-35(7)37-27-38-39(8,9)28-36(41)29-40(38,10)42-37/h11-12,14-19,21-27,36-37,41H,13,20,28-29H2,1-10H3/b12-11+,21-14+,24-15+,25-16+,31-18+,32-19+,33-22+,34-23+,35-26+
- Isomeric Smiles
- CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C1C=C2C(CC(CC2(O1)C)O)(C)C)/C)/C)/C)C
- Cas Id
- Ob Score
- Mol Logp
- 10.9539
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rubichrome
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rubichrome
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rubichrome
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
rubichrome
Role
preferred
Source
TCMBank
Preferred
Yes
Name
SCHEMBL2837923
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2837923
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL2837923
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042577
Tcmid
19012
Pub Chem
12315087
Tcmbank
TCMBANKIN007541
Etcm Ingredient
Rubichrome
Itcmdb Generated
ITX-INGREDIENT-88F703209B6D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H56O2/c1-30(2)17-13-20-33(5)22-15-24-34(6)23-14-21-31(3)18-11-12-19-32(4)25-16-26-35(7)37-27-38-39(8,9)28-36(41)29-40(38,10)42-37/h11-12,14-19,21-27,36-37,41H,13,20,28-29H2,1-10H3/b12-11+,21-14+,24-15+,25-16+,31-18+,32-19+,33-22+,34-23+,35-26+
Mol Wt
568.8860000000003
Smiles
CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C1C=C2C(CC(CC2(O1)C)O)(C)C)C)C)C)C
Mol Log P
10.95389999999999
In Ch Ikey
XUVZSAFURDVSTH-VPXJSWGOSA-N
Num Hdonors
1
Drug Likeness
0.187
Num Hacceptors
2
Isomeric Smiles
CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C1C=C2C(CC(CC2(O1)C)O)(C)C)/C)/C)/C)C
Canonical Smiles
CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C1C=C2C(CC(CC2(O1)C)O)(C)C)C)C)C)C
Herb Alias Names
SCHEMBL2837923
Molecular Weight
568.430
Molecular Weight
568.9 g/mol
Molecular Formula
C40H56O2
Molecular Formula
C40H56O2
Molecular Formula
C40H56O2
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.978
Quantitative Estimate Of Drug Likeness（Qed）
0.187