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
- 5102
- Core Entity Id
- 8861
- Source Entity Count
- 1
- Preferred Name
- 3'-o-trans-cinnamoyl-astilbin
- Name En
- Pubchem Id
- 102305829
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)OC(=O)C=CC5=CC=CC=C5)O
- Molecular Formula
- C30H28O12
- Molecular Weight
- 580.5420
- Inchikey
- NYPYCPQTNYBOTK-XBGUYMKVSA-N
- Inchi
- InChI=1S/C30H28O12/c1-14-24(36)28(41-22(35)10-7-15-5-3-2-4-6-15)26(38)30(39-14)42-29-25(37)23-20(34)12-17(31)13-21(23)40-27(29)16-8-9-18(32)19(33)11-16/h2-14,24,26-34,36,38H,1H3/b10-7+/t14-,24-,26+,27+,28+,29-,30-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)OC(=O)/C=C/C5=CC=CC=C5)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3024
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-o-trans-cinnamoyl-astilbin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3'-o-trans-cinnamoyl-astilbin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-o-trans-cinnamoyl-astilbin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009384
Tcmid
3700
Pub Chem
102305829
Tcmbank
TCMBANKIN041338
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H28O12/c1-14-24(36)28(41-22(35)10-7-15-5-3-2-4-6-15)26(38)30(39-14)42-29-25(37)23-20(34)12-17(31)13-21(23)40-27(29)16-8-9-18(32)19(33)11-16/h2-14,24,26-34,36,38H,1H3/b10-7+/t14-,24-,26+,27+,28+,29-,30-/m0/s1
Mol Wt
580.5420000000004
Smiles
CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)OC(=O)C=CC5=CC=CC=C5)O
Mol Log P
2.302400000000002
In Ch Ikey
NYPYCPQTNYBOTK-XBGUYMKVSA-N
Mol2 Path
/TCM_database/2007_3d_all/03700.mol2
Reference
5208
Num Hdonors
6
Drug Likeness
0.142
Num Hacceptors
12
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)OC(=O)/C=C/C5=CC=CC=C5)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)OC(=O)C=CC5=CC=CC=C5)O
Molecular Formula
C30H28O12
Molecular Formula
C30H28O12
Num Rotatable Bonds
6