Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38295
- Core Entity Id
- 63502
- Source Entity Count
- 1
- Preferred Name
- 13-acetylbrevifoliol
- Name En
- Pubchem Id
- 5315570
- Smiles Canonical
- CC1=C2C(C(C3(C(CC(C(=C)C3CC2(CC1OC(=O)C)C(C)(C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4
- Molecular Formula
- C33H42O10
- Molecular Weight
- 598.6890
- Inchikey
- SEBLWMWBTMFYAH-USPMZCCWSA-N
- Inchi
- InChI=1S/C33H42O10/c1-17-23-15-33(31(6,7)39)16-25(40-19(3)34)18(2)27(33)28(43-30(38)22-12-10-9-11-13-22)29(42-21(5)36)32(23,8)26(14-24(17)37)41-20(4)35/h9-13,23-26,28-29,37,39H,1,14-16H2,2-8H3/t23-,24+,25+,26+,28-,29+,32+,33+/m1/s1
- Isomeric Smiles
- CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4
- Cas Id
- Ob Score
- Mol Logp
- 3.8316
- Num H Donors
- 2
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
13-acetylbrevifoliol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
13-acetylbrevifoliol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
13-acetylbrevifoliol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13-acetylbrevifoliol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001126
Npass
NPC127137
Tcmid
337
Pub Chem
5315570
Tcmbank
TCMBANKIN026737
Etcm Ingredient
13-acetylbrevifoliol
Itcmdb Generated
ITX-INGREDIENT-A7130ECA9092
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H42O10/c1-17-23-15-33(31(6,7)39)16-25(40-19(3)34)18(2)27(33)28(43-30(38)22-12-10-9-11-13-22)29(42-21(5)36)32(23,8)26(14-24(17)37)41-20(4)35/h9-13,23-26,28-29,37,39H,1,14-16H2,2-8H3/t23-,24+,25+,26+,28-,29+,32+,33+/m1/s1
Mol Wt
598.6890000000003
Smiles
CC1=C2C(C(C3(C(CC(C(=C)C3CC2(CC1OC(=O)C)C(C)(C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4
Mol Log P
3.831600000000003
In Ch Ikey
SEBLWMWBTMFYAH-USPMZCCWSA-N
Num Hdonors
2
Drug Likeness
0.281
Num Hacceptors
10
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4
Canonical Smiles
CC1=C2C(C(C3(C(CC(C(=C)C3CC2(CC1OC(=O)C)C(C)(C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4
Molecular Weight
596.300
Molecular Formula
C34H44O9
Molecular Formula
C33H42O10
Molecular Formula
C33H42O10
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.938
Quantitative Estimate Of Drug Likeness（Qed）
0.265