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
- 6791
- Core Entity Id
- 10727
- Source Entity Count
- 1
- Preferred Name
- 5alpha-acetyl-5alpha-decinnamoyltaxagifine
- Name En
- Pubchem Id
- 6324895
- Smiles Canonical
- CC(=O)OC1CC(C2(C(C1=C)C(C3CC(=O)C4(C(C3(CO4)C)(C(C2OC(=O)C)OC(=O)C)O)C)OC(=O)C)C)OC(=O)C
- Molecular Formula
- C30H40O13
- Molecular Weight
- 608.6370
- Inchikey
- VIFXKKXFZSMLBR-FOPMMUTESA-N
- Inchi
- InChI=1S/C30H40O13/c1-13-20(39-14(2)31)11-22(40-15(3)32)28(8)23(13)24(41-16(4)33)19-10-21(36)29(9)30(37,27(19,7)12-38-29)26(43-18(6)35)25(28)42-17(5)34/h19-20,22-26,37H,1,10-12H2,2-9H3/t19-,20-,22-,23-,24+,25-,26-,27?,28+,29+,30-/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[C@@H]([C@@]2([C@@H](C1=C)[C@@H]([C@@H]3CC(=O)[C@@]4([C@@](C3(CO4)C)([C@H]([C@@H]2OC(=O)C)OC(=O)C)O)C)OC(=O)C)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.3562
- Num H Donors
- 1
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5alpha-Acetyl-5alpha-decinnamoyltaxagifine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5alpha-acetyl-5alpha-decinnamoyltaxagifine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5alpha-acetyl-5alpha-decinnamoyltaxagifine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5alpha-acetyl-5alpha-decinnamoyltaxagifine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5α-acetyl-5α-decinnamoyltaxagifine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5α-acetyl-5α-decinnamoyltaxagifine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011404
Npass
NPC232801
Tcmid
26105368
Pub Chem
6324895
Tcmbank
TCMBANKIN045049
Etcm Ingredient
5alpha-Acetyl-5alpha-decinnamoyltaxagifine
Itcmdb Generated
ITX-INGREDIENT-73E6140D139B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H40O13/c1-13-20(39-14(2)31)11-22(40-15(3)32)28(8)23(13)24(41-16(4)33)19-10-21(36)29(9)30(37,27(19,7)12-38-29)26(43-18(6)35)25(28)42-17(5)34/h19-20,22-26,37H,1,10-12H2,2-9H3/t19-,20-,22-,23-,24+,25-,26-,27?,28+,29+,30-/m0/s1
Mol Wt
608.6370000000002
Smiles
CC(=O)OC1CC(C2(C(C1=C)C(C3CC(=O)C4(C(C3(CO4)C)(C(C2OC(=O)C)OC(=O)C)O)C)OC(=O)C)C)OC(=O)C
Mol Log P
1.356200000000001
In Ch Ikey
VIFXKKXFZSMLBR-FOPMMUTESA-N
Mol2 Path
/TCM_database/2003_3d_all/112.mol2
Reference
662
Num Hdonors
1
Drug Likeness
0.269
Num Hacceptors
13
Isomeric Smiles
CC(=O)O[C@H]1C[C@@H]([C@@]2([C@@H](C1=C)[C@@H]([C@@H]3CC(=O)[C@@]4([C@@](C3(CO4)C)([C@H]([C@@H]2OC(=O)C)OC(=O)C)O)C)OC(=O)C)C)OC(=O)C
Canonical Smiles
CC(=O)OC1CC(C2(C(C1=C)C(C3CC(=O)C4(C(C3(CO4)C)(C(C2OC(=O)C)OC(=O)C)O)C)OC(=O)C)C)OC(=O)C
Molecular Weight
608.250
Molecular Formula
C30H40O13
Molecular Formula
C30H40O13
Molecular Formula
C30H40O13
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.187
Quantitative Estimate Of Drug Likeness（Qed）
0.269