Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6880
- Core Entity Id
- 10827
- Source Entity Count
- 1
- Preferred Name
- 5-cinnamoylphototaxicin ii
- Name En
- Pubchem Id
- 5315907
- Smiles Canonical
- CC1C(=O)CC2C(C34C1(C2(C)C)C(C(C3(CCC(C4=C)OC(=O)C=CC5=CC=CC=C5)C)O)O)O
- Molecular Formula
- C29H36O6
- Molecular Weight
- 480.6010
- Inchikey
- BGSQKTDDWLSWQM-IRMWPHEQSA-N
- Inchi
- InChI=1S/C29H36O6/c1-16-20(30)15-19-23(32)29-17(2)21(35-22(31)12-11-18-9-7-6-8-10-18)13-14-27(29,5)24(33)25(34)28(16,29)26(19,3)4/h6-12,16,19,21,23-25,32-34H,2,13-15H2,1,3-5H3/b12-11+/t16-,19+,21+,23-,24+,25+,27+,28?,29?/m1/s1
- Isomeric Smiles
- C[C@@H]1C(=O)C[C@H]2[C@H](C34C1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)OC(=O)/C=C/C5=CC=CC=C5)C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.3019
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Cinnamoylphototaxicin II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-cinnamoylphototaxicin ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-cinnamoylphototaxicin ii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-cinnamoylphototaxicin ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
C29H36O6
Role
alias
Source
HERB_v2
Preferred
No
Name
C29H36O6
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
C29H36O6
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011502
Npass
NPC86805
Tcmid
3719
Pub Chem
5315907
Tcmbank
TCMBANKIN034068
Etcm Ingredient
5-Cinnamoylphototaxicin II
Itcmdb Generated
ITX-INGREDIENT-D7F99E871AD7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H36O6/c1-16-20(30)15-19-23(32)29-17(2)21(35-22(31)12-11-18-9-7-6-8-10-18)13-14-27(29,5)24(33)25(34)28(16,29)26(19,3)4/h6-12,16,19,21,23-25,32-34H,2,13-15H2,1,3-5H3/b12-11+/t16-,19+,21+,23-,24+,25+,27+,28?,29?/m1/s1
Mol Wt
480.6010000000002
Smiles
CC1C(=O)CC2C(C34C1(C2(C)C)C(C(C3(CCC(C4=C)OC(=O)C=CC5=CC=CC=C5)C)O)O)O
Mol Log P
3.301900000000003
In Ch Ikey
BGSQKTDDWLSWQM-IRMWPHEQSA-N
Num Hdonors
3
Drug Likeness
0.348
Num Hacceptors
6
Isomeric Smiles
C[C@@H]1C(=O)C[C@H]2[C@H](C34C1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)OC(=O)/C=C/C5=CC=CC=C5)C)O)O)O
Canonical Smiles
CC1C(=O)CC2C(C34C1(C2(C)C)C(C(C3(CCC(C4=C)OC(=O)C=CC5=CC=CC=C5)C)O)O)O
Herb Alias Names
C29H36O6
Molecular Weight
496.250
Molecular Formula
C29H36O7
Molecular Formula
C29H36O6
Molecular Formula
C29H36O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.855
Quantitative Estimate Of Drug Likeness（Qed）
0.288