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
- 11857
- Core Entity Id
- 16347
- Source Entity Count
- 1
- Preferred Name
- Austrospicatine
- Name En
- Pubchem Id
- 5321195
- Smiles Canonical
- CC1=C2C(C(C3(C(CC(C2(C)C)CC1OC(=O)C)C(=C)C(CC3OC(=O)C)OC(=O)C(C(C4=CC=CC=C4)N(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C
- Molecular Formula
- C41H55NO12
- Molecular Weight
- 753.8860
- Inchikey
- AOOFCRFQFKRNRL-LAVOMCQMSA-N
- Inchi
- InChI=1S/C41H55NO12/c1-21-30-18-29-19-31(49-23(3)43)22(2)34(40(29,8)9)36(51-25(5)45)38(53-27(7)47)41(30,10)33(50-24(4)44)20-32(21)54-39(48)37(52-26(6)46)35(42(11)12)28-16-14-13-15-17-28/h13-17,29-33,35-38H,1,18-20H2,2-12H3/t29?,30-,31+,32+,33+,35?,36-,37-,38+,41+/m1/s1
- Isomeric Smiles
- CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1OC(=O)C)OC(=O)[C@@H](C(C4=CC=CC=C4)N(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.2083
- Num H Donors
- 0
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Austrospicatine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Austrospicatine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Austrospicatine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
austrospicatine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017386
Npass
NPC211597
Tcmid
2024
Pub Chem
5321195
Tcmbank
TCMBANKIN030536
Etcm Ingredient
Austrospicatine
Itcmdb Generated
ITX-INGREDIENT-5A92A1B8079C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H55NO12/c1-21-30-18-29-19-31(49-23(3)43)22(2)34(40(29,8)9)36(51-25(5)45)38(53-27(7)47)41(30,10)33(50-24(4)44)20-32(21)54-39(48)37(52-26(6)46)35(42(11)12)28-16-14-13-15-17-28/h13-17,29-33,35-38H,1,18-20H2,2-12H3/t29?,30-,31+,32+,33+,35?,36-,37-,38+,41+/m1/s1
Mol Wt
753.8860000000001
Smiles
CC1=C2C(C(C3(C(CC(C2(C)C)CC1OC(=O)C)C(=C)C(CC3OC(=O)C)OC(=O)C(C(C4=CC=CC=C4)N(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Mol Log P
5.208300000000006
In Ch Ikey
AOOFCRFQFKRNRL-LAVOMCQMSA-N
Num Hdonors
0
Drug Likeness
0.174
Num Hacceptors
13
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1OC(=O)C)OC(=O)[C@@H](C(C4=CC=CC=C4)N(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Canonical Smiles
CC1=C2C(C(C3(C(CC(C2(C)C)CC1OC(=O)C)C(=C)C(CC3OC(=O)C)OC(=O)C(C(C4=CC=CC=C4)N(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Molecular Weight
753.370
Molecular Formula
C41H55NO12
Molecular Formula
C41H55NO12
Molecular Formula
C41H55NO12
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.960
Quantitative Estimate Of Drug Likeness（Qed）
0.174