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
- 32841
- Core Entity Id
- 39697
- Source Entity Count
- 1
- Preferred Name
- Scopadulcicacid c
- Name En
- Pubchem Id
- 102176185
- Smiles Canonical
- CC12CCC3(C1)C(CC(C4C3(CCCC4(C)C(=O)O)C)OC(=O)C5=CC=CC=C5)CC2O
- Molecular Formula
- C27H36O5
- Molecular Weight
- 440.5800
- Inchikey
- WWVRZFRQYUNQBN-KHZBVFSQSA-N
- Inchi
- InChI=1S/C27H36O5/c1-24-12-13-27(16-24)18(15-20(24)28)14-19(32-22(29)17-8-5-4-6-9-17)21-25(2,23(30)31)10-7-11-26(21,27)3/h4-6,8-9,18-21,28H,7,10-16H2,1-3H3,(H,30,31)/t18-,19+,20-,21-,24-,25-,26-,27-/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@]3(C1)[C@@H](C[C@H]([C@@H]4[C@@]3(CCC[C@]4(C)C(=O)O)C)OC(=O)C5=CC=CC=C5)C[C@@H]2O
- Cas Id
- Ob Score
- Mol Logp
- 5.0704
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Scopadulcic acid C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Scopadulcicacid c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Scopadulcicacid c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
scopadulcicacid c
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Scopadulcic acid C
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043432
Tcmid
19521
Pub Chem
102176185
Tcmbank
TCMBANKIN007917
Etcm Ingredient
Scopadulcic acid C
Itcmdb Generated
ITX-INGREDIENT-97F0E6A50C89
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H36O5/c1-24-12-13-27(16-24)18(15-20(24)28)14-19(32-22(29)17-8-5-4-6-9-17)21-25(2,23(30)31)10-7-11-26(21,27)3/h4-6,8-9,18-21,28H,7,10-16H2,1-3H3,(H,30,31)/t18-,19+,20-,21-,24-,25-,26-,27-/m0/s1
Mol Wt
440.5800000000002
Smiles
CC12CCC3(C1)C(CC(C4C3(CCCC4(C)C(=O)O)C)OC(=O)C5=CC=CC=C5)CC2O
Mol Log P
5.070400000000006
In Ch Ikey
WWVRZFRQYUNQBN-KHZBVFSQSA-N
Num Hdonors
2
Drug Likeness
0.641
Num Hacceptors
4
Isomeric Smiles
C[C@]12CC[C@]3(C1)[C@@H](C[C@H]([C@@H]4[C@@]3(CCC[C@]4(C)C(=O)O)C)OC(=O)C5=CC=CC=C5)C[C@@H]2O
Canonical Smiles
CC12CCC3(C1)C(CC(C4C3(CCCC4(C)C(=O)O)C)OC(=O)C5=CC=CC=C5)CC2O
Molecular Weight
440.260
Molecular Formula
C27H36O5
Molecular Formula
C27H36O5
Molecular Formula
C27H36O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.553
Quantitative Estimate Of Drug Likeness（Qed）
0.641