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
- 13999
- Core Entity Id
- 18728
- Source Entity Count
- 1
- Preferred Name
- Celephtalide b
- Name En
- Pubchem Id
- 21576557
- Smiles Canonical
- CC(CCC1C2=CC=CC=C2C(=O)O1)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O
- Molecular Formula
- C23H32O12
- Molecular Weight
- 500.4970
- Inchikey
- AQFHCINVOSWVHN-MXPDVPMWSA-N
- Inchi
- InChI=1S/C23H32O12/c1-11(6-7-14-12-4-2-3-5-13(12)20(29)34-14)33-21-18(27)17(26)16(25)15(35-21)8-31-22-19(28)23(30,9-24)10-32-22/h2-5,11,14-19,21-22,24-28,30H,6-10H2,1H3/t11-,14?,15+,16+,17-,18+,19-,21+,22+,23+/m0/s1
- Isomeric Smiles
- C[C@@H](CCC1C2=CC=CC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.6518
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Celephtalide B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Celephtalide b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Celephtalide b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
celephtalide b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020036
Npass
NPC257797
Tcmid
3373
Pub Chem
21576557
Tcmbank
TCMBANKIN043187
Etcm Ingredient
Celephtalide B
Itcmdb Generated
ITX-INGREDIENT-A33F51FD0DC1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H32O12/c1-11(6-7-14-12-4-2-3-5-13(12)20(29)34-14)33-21-18(27)17(26)16(25)15(35-21)8-31-22-19(28)23(30,9-24)10-32-22/h2-5,11,14-19,21-22,24-28,30H,6-10H2,1H3/t11-,14?,15+,16+,17-,18+,19-,21+,22+,23+/m0/s1
Mol Wt
500.4970000000002
Smiles
CC(CCC1C2=CC=CC=C2C(=O)O1)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O
Mol Log P
-1.651799999999998
In Ch Ikey
AQFHCINVOSWVHN-MXPDVPMWSA-N
Mol2 Path
/TCM_database/2007_3d_all/03373.mol2
Reference
3477
Num Hdonors
6
Drug Likeness
0.213
Num Hacceptors
12
Isomeric Smiles
C[C@@H](CCC1C2=CC=CC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O
Canonical Smiles
CC(CCC1C2=CC=CC=C2C(=O)O1)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O
Molecular Weight
500.190
Molecular Formula
C23H32O12
Molecular Formula
C23H32O12
Molecular Formula
C23H32O12
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.032
Quantitative Estimate Of Drug Likeness（Qed）
0.213