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
- 9482
- Core Entity Id
- 13707
- Source Entity Count
- 1
- Preferred Name
- Acetylpectolinarin
- Name En
- Pubchem Id
- 6324947
- Smiles Canonical
- CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)OC(=O)C)OC)O)O)O)O)O)O
- Molecular Formula
- C31H36O16
- Molecular Weight
- 664.6130
- Inchikey
- DBIFLQJICIZXPC-VARCGREHSA-N
- Inchi
- InChI=1S/C31H36O16/c1-12-22(34)24(36)26(38)30(43-12)42-11-20-23(35)25(37)27(39)31(47-20)46-19-10-18-21(29(28(19)41-4)44-13(2)32)16(33)9-17(45-18)14-5-7-15(40-3)8-6-14/h5-10,12,20,22-27,30-31,34-39H,11H2,1-4H3/t12-,20+,22+,23+,24+,25-,26+,27+,30+,31+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)OC(=O)C)OC)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5670
- Num H Donors
- 6
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acetylpectolinarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acetylpectolinarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acetylpectolinarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
acetylpectolinarin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014489
Npass
NPC86354
Tcmid
480
Tcm Id
243857216
Pub Chem
6324947
Tcmbank
TCMBANKIN016042
Etcm Ingredient
Acetylpectolinarin
Itcmdb Generated
ITX-INGREDIENT-9FDD8B16ED52
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H36O16/c1-12-22(34)24(36)26(38)30(43-12)42-11-20-23(35)25(37)27(39)31(47-20)46-19-10-18-21(29(28(19)41-4)44-13(2)32)16(33)9-17(45-18)14-5-7-15(40-3)8-6-14/h5-10,12,20,22-27,30-31,34-39H,11H2,1-4H3/t12-,20+,22+,23+,24+,25-,26+,27+,30+,31+/m0/s1
Mol Wt
664.6130000000006
Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)OC(=O)C)OC)O)O)O)O)O)O
Mol Log P
-0.5669999999999993
In Ch Ikey
DBIFLQJICIZXPC-VARCGREHSA-N
Num Hdonors
6
Drug Likeness
0.124
Num Hacceptors
16
Isomeric Smiles
C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)OC(=O)C)OC)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)OC(=O)C)OC)O)O)O)O)O)O
Molecular Weight
664.200
Molecular Weight
0
Molecular Formula
C31H36O16
Molecular Formula
C31H36O16
Molecular Formula
C31H36O16
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.020
Quantitative Estimate Of Drug Likeness（Qed）
0.124