IngredientID 536

(23e,12r,20s)-12,20,25-trihydroxy-3,4-seco-dammara-4(28),23-dien-3-oicacid

C30H50O5

Relationship Network

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Herb: 1Ingredient: 1Target: 8Links: 17

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 536
Core Entity Id: 3789
Source Entity Count: 1
Preferred Name: (23e,12r,20s)-12,20,25-trihydroxy-3,4-seco-dammara-4(28),23-dien-3-oicacid
Name En
Pubchem Id: 101587185
Smiles Canonical: CC(=C)C1CCC2(C(C1(C)CCC(=O)O)CC(C3C2(CCC3C(C)(CC=CC(C)(C)O)O)C)O)C
Molecular Formula: C30H50O5
Molecular Weight: 490.7250
Inchikey: IVWHYNKOPOPMJS-JRSNXUSJSA-N
Inchi: InChI=1S/C30H50O5/c1-19(2)20-10-16-28(6)23(27(20,5)15-12-24(32)33)18-22(31)25-21(11-17-29(25,28)7)30(8,35)14-9-13-26(3,4)34/h9,13,20-23,25,31,34-35H,1,10-12,14-18H2,2-8H3,(H,32,33)/b13-9+/t20-,21-,22+,23+,25-,27-,28+,29+,30-/m0/s1
Isomeric Smiles: CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)C[C@H]([C@H]3[C@]2(CC[C@@H]3[C@](C)(C/C=C/C(C)(C)O)O)C)O)C
Cas Id
Ob Score
Mol Logp: 5.7314
Num H Donors: 4
Num H Acceptors: 4
Num Rotatable Bonds: 8
Drug Likeness: 0.3260
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

(23E,12R,20S)-12,20,25-Trihydroxy-3,4-secodammara-4(28),23- dien-3-oic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(23E,12R,20S)-12,20,25-Trihydroxy-3,4-secodammara-4(28),23- dien-3-oic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(23e,12r,20s)-12,20,25-trihydroxy-3,4-seco-dammara-4(28),23-dien-3-oicacid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(23e,12r,20s)-12,20,25-trihydroxy-3,4-seco-dammara-4(28),23-dien-3-oicacid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

赤杨

Role

TCM_name

Source

TCMBank

Preferred

Name

CHI YANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Japanese Alder

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(23E,12R,20S)-12,20,25-Trihydroxy-3,4-secodammara-4(28),23- dien-3-oic acid赤杨CHI YANGJapanese Alder

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN004077

Tcmid

21828

Pub Chem

101587185

Tcmbank

TCMBANKIN017402

Etcm Ingredient

(23E,12R,20S)-12,20,25-Trihydroxy-3,4-secodammara-4(28),23- dien-3-oic acid

Itcmdb Generated

ITX-INGREDIENT-34582A00D848ITX-INGREDIENT-D8C7E77EB021

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H50O5/c1-19(2)20-10-16-28(6)23(27(20,5)15-12-24(32)33)18-22(31)25-21(11-17-29(25,28)7)30(8,35)14-9-13-26(3,4)34/h9,13,20-23,25,31,34-35H,1,10-12,14-18H2,2-8H3,(H,32,33)/b13-9+/t20-,21-,22+,23+,25-,27-,28+,29+,30-/m0/s1

Mol Wt

490.7250000000003

Mol Log P

5.731400000000008

In Ch Ikey

IVWHYNKOPOPMJS-JRSNXUSJSA-N

Tcm Name

赤杨

Tcm Name2

CHI YANG

Mol2 Path

/TCM_database/2007_3d_all/21844.mol2

Reference

660

Num Hdonors

Tcm Name En

Japanese Alder

Drug Likeness

0.326

Num Hacceptors

Isomeric Smiles

CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)C[C@H]([C@H]3[C@]2(CC[C@@H]3[C@](C)(C/C=C/C(C)(C)O)O)C)O)C

Canonical Smiles

CC(=C)C1CCC2(C(C1(C)CCC(=O)O)CC(C3C2(CCC3C(C)(CC=CC(C)(C)O)O)C)O)C

Molecular Weight

490.370

Molecular Formula

C30H50O5

Molecular Formula

C30H50O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.140

Quantitative Estimate Of Drug Likeness（Qed）

0.326