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
- 13877
- Core Entity Id
- 18593
- Source Entity Count
- 1
- Preferred Name
- Cassigarol g
- Name En
- Pubchem Id
- 10005549
- Smiles Canonical
- C1=CC2=C(C=C1C=CC3=CC(=CC(=C3)O)O)OC4C(O2)C5=C(C6=CC(=C(C=C46)O)O)C(=CC(=C5)O)O
- Molecular Formula
- C28H20O8
- Molecular Weight
- 484.4600
- Inchikey
- DWARHOLOHNYUGA-DPBCGFEQSA-N
- Inchi
- InChI=1S/C28H20O8/c29-15-5-14(6-16(30)8-15)2-1-13-3-4-24-25(7-13)36-27-19-12-22(33)21(32)11-18(19)26-20(28(27)35-24)9-17(31)10-23(26)34/h1-12,27-34H/b2-1+/t27-,28-/m1/s1
- Isomeric Smiles
- C1=CC2=C(C=C1/C=C/C3=CC(=CC(=C3)O)O)O[C@H]4[C@H](O2)C5=C(C6=CC(=C(C=C46)O)O)C(=CC(=C5)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.3248
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.1660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cassigarol G
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cassigarol G
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cassigarol g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cassigarol g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
加雷决明
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIA LEI JUE MING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Garretti Senna*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
加雷决明JIA LEI JUE MINGGarretti Senna*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019885
Npass
NPC216339
Tcmid
3291
Pub Chem
10005549
Tcmbank
TCMBANKIN043539
Etcm Ingredient
Cassigarol G
Itcmdb Generated
ITX-INGREDIENT-5BF030839F7E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H20O8/c29-15-5-14(6-16(30)8-15)2-1-13-3-4-24-25(7-13)36-27-19-12-22(33)21(32)11-18(19)26-20(28(27)35-24)9-17(31)10-23(26)34/h1-12,27-34H/b2-1+/t27-,28-/m1/s1
Mol Wt
484.4600000000002
Mol Log P
5.324800000000008
In Ch Ikey
DWARHOLOHNYUGA-DPBCGFEQSA-N
Tcm Name
加雷决明
Tcm Name2
JIA LEI JUE MING
Mol2 Path
/TCM_database/2007_3d_all/03291.mol2
Reference
2234, 4514
Num Hdonors
6
Tcm Name En
Garretti Senna*
Drug Likeness
0.166
Num Hacceptors
8
Isomeric Smiles
C1=CC2=C(C=C1/C=C/C3=CC(=CC(=C3)O)O)O[C@H]4[C@H](O2)C5=C(C6=CC(=C(C=C46)O)O)C(=CC(=C5)O)O
Canonical Smiles
C1=CC2=C(C=C1C=CC3=CC(=CC(=C3)O)O)OC4C(O2)C5=C(C6=CC(=C(C=C46)O)O)C(=CC(=C5)O)O
Molecular Weight
484.120
Molecular Weight
484.5 g/mol
Molecular Formula
C28H20O8
Molecular Formula
C28H20O8
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.934
Quantitative Estimate Of Drug Likeness（Qed）
0.166