Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38127
- Core Entity Id
- 62065
- Source Entity Count
- 1
- Preferred Name
- 12-o-cinnamoyl-20-o-tigloyl sarcostin
- Name En
- Pubchem Id
- 5315910
- Smiles Canonical
- CC=C(C)C(=O)OC(C)C1(CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)OC(=O)C=CC5=CC=CC=C5)C)O)O
- Molecular Formula
- C35H46O8
- Molecular Weight
- 594.7450
- Inchikey
- RIRVOPAJVIIDPB-GZTWAVAHSA-N
- Inchi
- InChI=1S/C35H46O8/c1-6-22(2)30(38)42-23(3)33(39)18-19-35(41)32(33,5)28(43-29(37)13-12-24-10-8-7-9-11-24)21-27-31(4)16-15-26(36)20-25(31)14-17-34(27,35)40/h6-14,23,26-28,36,39-41H,15-21H2,1-5H3/b13-12+,22-6+/t23?,26-,27?,28+,31-,32+,33+,34-,35+/m0/s1
- Isomeric Smiles
- C/C=C(\C)/C(=O)OC(C)[C@@]1(CC[C@]2([C@@]1([C@@H](CC3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)/C=C/C5=CC=CC=C5)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.4040
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
12-O-Cinnamoyl-20-O-tigloyl sarcostin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
12-o-cinnamoyl-20-o-tigloyl sarcostin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
12-o-cinnamoyl-20-o-tigloyl sarcostin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12-o-cinnamoyl-20-o-tigloyl sarcostin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000927
Npass
NPC237059
Tcmid
3722
Pub Chem
5315910
Tcmbank
TCMBANKIN009695
Etcm Ingredient
12-O-Cinnamoyl-20-O-tigloyl sarcostin
Itcmdb Generated
ITX-INGREDIENT-FAE655F7B7C0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H46O8/c1-6-22(2)30(38)42-23(3)33(39)18-19-35(41)32(33,5)28(43-29(37)13-12-24-10-8-7-9-11-24)21-27-31(4)16-15-26(36)20-25(31)14-17-34(27,35)40/h6-14,23,26-28,36,39-41H,15-21H2,1-5H3/b13-12+,22-6+/t23?,26-,27?,28+,31-,32+,33+,34-,35+/m0/s1
Mol Wt
594.7450000000005
Smiles
CC=C(C)C(=O)OC(C)C1(CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)OC(=O)C=CC5=CC=CC=C5)C)O)O
Mol Log P
4.404000000000006
In Ch Ikey
RIRVOPAJVIIDPB-GZTWAVAHSA-N
Num Hdonors
4
Drug Likeness
0.216
Num Hacceptors
8
Isomeric Smiles
C/C=C(\C)/C(=O)OC(C)[C@@]1(CC[C@]2([C@@]1([C@@H](CC3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)/C=C/C5=CC=CC=C5)C)O)O
Canonical Smiles
CC=C(C)C(=O)OC(C)C1(CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)OC(=O)C=CC5=CC=CC=C5)C)O)O
Molecular Weight
594.320
Molecular Formula
C35H46O8
Molecular Formula
C35H46O8
Molecular Formula
C35H46O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.960
Quantitative Estimate Of Drug Likeness（Qed）
0.216