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
- 28951
- Core Entity Id
- 35366
- Source Entity Count
- 1
- Preferred Name
- Pallidiflorene
- Name En
- Pubchem Id
- 14707484
- Smiles Canonical
- CN1CC(=O)C2(C1CC(C=C2)OC)C3=CC4=C(C=C3CN5CCC67CCC(CC6OC8=C(C=CC(=C78)C5)OC)O)OCO4
- Molecular Formula
- C34H40N2O7
- Molecular Weight
- 588.7010
- Inchikey
- GCZMAMNLUPNIJZ-GLZCSZHCSA-N
- Inchi
- InChI=1S/C34H40N2O7/c1-35-18-29(38)34(9-7-23(39-2)14-28(34)35)24-15-27-26(41-19-42-27)12-21(24)17-36-11-10-33-8-6-22(37)13-30(33)43-32-25(40-3)5-4-20(16-36)31(32)33/h4-5,7,9,12,15,22-23,28,30,37H,6,8,10-11,13-14,16-19H2,1-3H3/t22-,23+,28?,30-,33+,34-/m0/s1
- Isomeric Smiles
- CN1CC(=O)[C@]2(C1C[C@@H](C=C2)OC)C3=CC4=C(C=C3CN5CC[C@]67CC[C@@H](C[C@@H]6OC8=C(C=CC(=C78)C5)OC)O)OCO4
- Cas Id
- Ob Score
- Mol Logp
- 3.4692
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pallidiflorene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pallidiflorene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pallidiflorene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
刺果甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CI GUO GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyfruit Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
刺果甘草CI GUO GAN CAOPricklyfruit Licorice
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038647
Npass
NPC71356
Tcmid
165343267432675
Pub Chem
14707484
Tcmbank
TCMBANKIN040479
Itcmdb Generated
ITX-INGREDIENT-FE75121B559F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H40N2O7/c1-35-18-29(38)34(9-7-23(39-2)14-28(34)35)24-15-27-26(41-19-42-27)12-21(24)17-36-11-10-33-8-6-22(37)13-30(33)43-32-25(40-3)5-4-20(16-36)31(32)33/h4-5,7,9,12,15,22-23,28,30,37H,6,8,10-11,13-14,16-19H2,1-3H3/t22-,23+,28?,30-,33+,34-/m0/s1
Mol Wt
588.7010000000005
Mol Log P
3.469200000000002
In Ch Ikey
GCZMAMNLUPNIJZ-GLZCSZHCSA-N
Tcm Name
刺果甘草
Tcm Name2
CI GUO GAN CAO
Mol2 Path
/TCM_database/2007_3d_all/16545.mol2
Reference
2431, 3785
Num Hdonors
1
Tcm Name En
Pricklyfruit Licorice
Drug Likeness
0.528
Num Hacceptors
9
Isomeric Smiles
CN1CC(=O)[C@]2(C1C[C@@H](C=C2)OC)C3=CC4=C(C=C3CN5CC[C@]67CC[C@@H](C[C@@H]6OC8=C(C=CC(=C78)C5)OC)O)OCO4
Canonical Smiles
CN1CC(=O)C2(C1CC(C=C2)OC)C3=CC4=C(C=C3CN5CCC67CCC(CC6OC8=C(C=CC(=C78)C5)OC)O)OCO4
Molecular Formula
C34H40N2O7
Num Rotatable Bonds
5