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
- 20652
- Core Entity Id
- 26136
- Source Entity Count
- 1
- Preferred Name
- Goniolactone d
- Name En
- Pubchem Id
- 10323214
- Smiles Canonical
- C1C(OC2=C(C1=O)C(=C(C(=C2)O)C(C3=CC=CC=C3)C(C4C(C=CC(=O)O4)O)O)O)C5=CC=CC=C5
- Molecular Formula
- C28H24O8
- Molecular Weight
- 488.4920
- Inchikey
- ZOTIODGSKVLBQV-NUNLBYKESA-N
- Inchi
- InChI=1S/C28H24O8/c29-17-11-12-22(32)36-28(17)27(34)23(16-9-5-2-6-10-16)25-19(31)14-21-24(26(25)33)18(30)13-20(35-21)15-7-3-1-4-8-15/h1-12,14,17,20,23,27-29,31,33-34H,13H2/t17-,20-,23-,27+,28+/m0/s1
- Isomeric Smiles
- C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)[C@H](C3=CC=CC=C3)[C@H]([C@H]4[C@H](C=CC(=O)O4)O)O)O)C5=CC=CC=C5
- Cas Id
- Ob Score
- Mol Logp
- 3.1396
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4030
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Goniolactone D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Goniolactone d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Goniolactone d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
goniolactone d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028319
Npass
NPC124875
Tcmid
8941
Pub Chem
10323214
Tcmbank
TCMBANKIN045814
Etcm Ingredient
Goniolactone D
Itcmdb Generated
ITX-INGREDIENT-9961B1A0DB93
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H24O8/c29-17-11-12-22(32)36-28(17)27(34)23(16-9-5-2-6-10-16)25-19(31)14-21-24(26(25)33)18(30)13-20(35-21)15-7-3-1-4-8-15/h1-12,14,17,20,23,27-29,31,33-34H,13H2/t17-,20-,23-,27+,28+/m0/s1
Mol Wt
488.4920000000002
Smiles
C1C(OC2=C(C1=O)C(=C(C(=C2)O)C(C3=CC=CC=C3)C(C4C(C=CC(=O)O4)O)O)O)C5=CC=CC=C5
Mol Log P
3.139600000000002
In Ch Ikey
ZOTIODGSKVLBQV-NUNLBYKESA-N
Mol2 Path
/TCM_database/2007_3d_all/08942.mol2
Reference
4631
Num Hdonors
4
Drug Likeness
0.403
Num Hacceptors
8
Isomeric Smiles
C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)[C@H](C3=CC=CC=C3)[C@H]([C@H]4[C@H](C=CC(=O)O4)O)O)O)C5=CC=CC=C5
Canonical Smiles
C1C(OC2=C(C1=O)C(=C(C(=C2)O)C(C3=CC=CC=C3)C(C4C(C=CC(=O)O4)O)O)O)C5=CC=CC=C5
Molecular Weight
488.150
Molecular Weight
488.5 g/mol
Molecular Formula
C28H24O8
Molecular Formula
C28H24O8
Molecular Formula
C28H24O8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.499
Quantitative Estimate Of Drug Likeness（Qed）
0.465