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
- 1418
- Core Entity Id
- 4767
- Source Entity Count
- 1
- Preferred Name
- 2,9-diacetyl-5-cinnamoylphototaxicin ii
- Name En
- Pubchem Id
- 5316621
- Smiles Canonical
- CC1C(=O)CC2C(C34C1(C2(C)C)C(C(C3(CCC(C4=C)OC(=O)C=CC5=CC=CC=C5)C)OC(=O)C)O)OC(=O)C
- Molecular Formula
- C33H40O8
- Molecular Weight
- 564.6750
- Inchikey
- SKTPDMVZRXKPSB-DNXMCBAUSA-N
- Inchi
- InChI=1S/C33H40O8/c1-18-24(36)17-23-28(39-20(3)34)33-19(2)25(41-26(37)14-13-22-11-9-8-10-12-22)15-16-31(33,7)29(40-21(4)35)27(38)32(18,33)30(23,5)6/h8-14,18,23,25,27-29,38H,2,15-17H2,1,3-7H3/b14-13+/t18-,23+,25+,27+,28-,29+,31+,32?,33?/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)OC(=O)C)O)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.4435
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,9-Diacetyl-5-cinnamoylphototaxicin II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,9-diacetyl-5-cinnamoylphototaxicin ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,9-diacetyl-5-cinnamoylphototaxicin ii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,9-diacetyl-5-cinnamoylphototaxicin ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005085
Npass
NPC16643
Tcmid
5328
Pub Chem
5316621
Tcmbank
TCMBANKIN016369
Etcm Ingredient
2,9-Diacetyl-5-cinnamoylphototaxicin II
Itcmdb Generated
ITX-INGREDIENT-67DEC01C37E4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H40O8/c1-18-24(36)17-23-28(39-20(3)34)33-19(2)25(41-26(37)14-13-22-11-9-8-10-12-22)15-16-31(33,7)29(40-21(4)35)27(38)32(18,33)30(23,5)6/h8-14,18,23,25,27-29,38H,2,15-17H2,1,3-7H3/b14-13+/t18-,23+,25+,27+,28-,29+,31+,32?,33?/m1/s1
Mol Wt
564.6750000000002
Smiles
CC1C(=O)CC2C(C34C1(C2(C)C)C(C(C3(CCC(C4=C)OC(=O)C=CC5=CC=CC=C5)C)OC(=O)C)O)OC(=O)C
Mol Log P
4.443500000000005
In Ch Ikey
SKTPDMVZRXKPSB-DNXMCBAUSA-N
Num Hdonors
1
Drug Likeness
0.242
Num Hacceptors
8
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)OC(=O)C)O)OC(=O)C
Canonical Smiles
CC1C(=O)CC2C(C34C1(C2(C)C)C(C(C3(CCC(C4=C)OC(=O)C=CC5=CC=CC=C5)C)OC(=O)C)O)OC(=O)C
Molecular Weight
564.270
Molecular Formula
C33H40O8
Molecular Formula
C33H40O8
Molecular Formula
C33H40O8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.911
Quantitative Estimate Of Drug Likeness（Qed）
0.242