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
- 13874
- Core Entity Id
- 18589
- Source Entity Count
- 1
- Preferred Name
- Cassigarol d
- Name En
- Pubchem Id
- 101631691
- Smiles Canonical
- C1=CC(=C(C=C1C2C(C3=C(O2)C=C(C4=C3C=CC5=CC(=C(C=C54)O)O)O)C6=CC(=CC(=C6)O)O)O)O
- Molecular Formula
- C28H20O8
- Molecular Weight
- 484.4600
- Inchikey
- HJVFPIFXFXQWKU-NAKRPHOHSA-N
- Inchi
- InChI=1S/C28H20O8/c29-15-5-14(6-16(30)9-15)25-27-17-3-1-12-7-21(33)22(34)10-18(12)26(17)23(35)11-24(27)36-28(25)13-2-4-19(31)20(32)8-13/h1-11,25,28-35H/t25-,28+/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1[C@H]2[C@@H](C3=C(O2)C=C(C4=C3C=CC5=CC(=C(C=C54)O)O)O)C6=CC(=CC(=C6)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.1978
- Num H Donors
- 7
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.1330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cassigarol D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cassigarol d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cassigarol d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cassigarol d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019882
Tcmid
3288
Pub Chem
101631691
Tcmbank
TCMBANKIN038881
Etcm Ingredient
Cassigarol D
Itcmdb Generated
ITX-INGREDIENT-2D752D042832
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H20O8/c29-15-5-14(6-16(30)9-15)25-27-17-3-1-12-7-21(33)22(34)10-18(12)26(17)23(35)11-24(27)36-28(25)13-2-4-19(31)20(32)8-13/h1-11,25,28-35H/t25-,28+/m1/s1
Mol Wt
484.4600000000002
Smiles
C1=CC(=C(C=C1C2C(C3=C(O2)C=C(C4=C3C=CC5=CC(=C(C=C54)O)O)O)C6=CC(=CC(=C6)O)O)O)O
Mol Log P
5.197800000000008
In Ch Ikey
HJVFPIFXFXQWKU-NAKRPHOHSA-N
Mol2 Path
/TCM_database/2007_3d_all/03288.mol2
Reference
4070
Num Hdonors
7
Drug Likeness
0.133
Num Hacceptors
8
Isomeric Smiles
C1=CC(=C(C=C1[C@H]2[C@@H](C3=C(O2)C=C(C4=C3C=CC5=CC(=C(C=C54)O)O)O)C6=CC(=CC(=C6)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C2C(C3=C(O2)C=C(C4=C3C=CC5=CC(=C(C=C54)O)O)O)C6=CC(=CC(=C6)O)O)O)O
Molecular Weight
484.120
Molecular Weight
484.5 g/mol
Molecular Formula
C28H20O8
Molecular Formula
C28H20O8
Molecular Formula
C28H20O8
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.971
Quantitative Estimate Of Drug Likeness（Qed）
0.133