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
- 19913
- Core Entity Id
- 25313
- Source Entity Count
- 1
- Preferred Name
- Gaultherin b
- Name En
- Pubchem Id
- 100978861
- Smiles Canonical
- CC(=O)OCC1CC2=CC(=C(C(=C2C(C1COC(=O)C)C3=CC(=C(C(=C3)OC)O)OC)OC)O)OC
- Molecular Formula
- C26H32O10
- Molecular Weight
- 504.5320
- Inchikey
- ZFEKJLMOQMMNLF-NPPFBWRTSA-N
- Inchi
- InChI=1S/C26H32O10/c1-13(27)35-11-17-7-15-8-21(33-5)25(30)26(34-6)23(15)22(18(17)12-36-14(2)28)16-9-19(31-3)24(29)20(10-16)32-4/h8-10,17-18,22,29-30H,7,11-12H2,1-6H3/t17-,18-,22+/m0/s1
- Isomeric Smiles
- CC(=O)OC[C@@H]1CC2=CC(=C(C(=C2[C@@H]([C@H]1COC(=O)C)C3=CC(=C(C(=C3)OC)O)OC)OC)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.1788
- Num H Donors
- 2
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gaultherin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gaultherin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gaultherin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gaultherin b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027391
Npass
NPC113515
Tcmid
8240
Pub Chem
100978861
Tcmbank
TCMBANKIN047115
Etcm Ingredient
Gaultherin B
Itcmdb Generated
ITX-INGREDIENT-AABE63FCE5DB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H32O10/c1-13(27)35-11-17-7-15-8-21(33-5)25(30)26(34-6)23(15)22(18(17)12-36-14(2)28)16-9-19(31-3)24(29)20(10-16)32-4/h8-10,17-18,22,29-30H,7,11-12H2,1-6H3/t17-,18-,22+/m0/s1
Mol Wt
504.5320000000003
Smiles
CC(=O)OCC1CC2=CC(=C(C(=C2C(C1COC(=O)C)C3=CC(=C(C(=C3)OC)O)OC)OC)O)OC
Mol Log P
3.178800000000002
In Ch Ikey
ZFEKJLMOQMMNLF-NPPFBWRTSA-N
Mol2 Path
/TCM_database/2007_3d_all/08241.mol2
Reference
2295
Num Hdonors
2
Drug Likeness
0.491
Num Hacceptors
10
Isomeric Smiles
CC(=O)OC[C@@H]1CC2=CC(=C(C(=C2[C@@H]([C@H]1COC(=O)C)C3=CC(=C(C(=C3)OC)O)OC)OC)O)OC
Canonical Smiles
CC(=O)OCC1CC2=CC(=C(C(=C2C(C1COC(=O)C)C3=CC(=C(C(=C3)OC)O)OC)OC)O)OC
Molecular Weight
504.200
Molecular Weight
504.5 g/mol
Molecular Formula
C26H32O10
Molecular Formula
C26H32O10
Molecular Formula
C26H32O10
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.821
Quantitative Estimate Of Drug Likeness（Qed）
0.491