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
- 20727
- Core Entity Id
- 26220
- Source Entity Count
- 1
- Preferred Name
- Grevirobstol a
- Name En
- Pubchem Id
- 101023288
- Smiles Canonical
- C1=C(C=C(C=C1O)O)CCCCCCC=CCC=CCCCCCC2=CC(=CC(=C2)O)O
- Molecular Formula
- C28H38O4
- Molecular Weight
- 438.6080
- Inchikey
- INNVZBQBNNATQV-ASPVKUGASA-N
- Inchi
- InChI=1S/C28H38O4/c29-25-17-23(18-26(30)21-25)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-24-19-27(31)22-28(32)20-24/h1,3-4,6,17-22,29-32H,2,5,7-16H2/b3-1+,6-4+
- Isomeric Smiles
- C1=C(C=C(C=C1O)O)CCCCCC/C=C/C/C=C/CCCCCC2=CC(=CC(=C2)O)O
- Cas Id
- Ob Score
- Mol Logp
- 7.3076
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.1740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Grevirobstol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Grevirobstol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
grevirobstol a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028413
Npass
NPC119309
Tcmid
8997
Pub Chem
101023288
Tcmbank
TCMBANKIN046917
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H38O4/c29-25-17-23(18-26(30)21-25)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-24-19-27(31)22-28(32)20-24/h1,3-4,6,17-22,29-32H,2,5,7-16H2/b3-1+,6-4+
Mol Wt
438.6080000000002
Smiles
C1=C(C=C(C=C1O)O)CCCCCCC=CCC=CCCCCCC2=CC(=CC(=C2)O)O
Mol Log P
7.307600000000009
In Ch Ikey
INNVZBQBNNATQV-ASPVKUGASA-N
Mol2 Path
/TCM_database/2007_3d_all/08998.mol2
Reference
3905
Num Hdonors
4
Drug Likeness
0.174
Num Hacceptors
4
Isomeric Smiles
C1=C(C=C(C=C1O)O)CCCCCC/C=C/C/C=C/CCCCCC2=CC(=CC(=C2)O)O
Canonical Smiles
C1=C(C=C(C=C1O)O)CCCCCCC=CCC=CCCCCCC2=CC(=CC(=C2)O)O
Molecular Weight
438.6 g/mol
Molecular Formula
C28H38O4
Molecular Formula
C28H38O4
Num Rotatable Bonds
15